azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)

C92H100Cl4N24O24S16 — CID 160865728

About azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)

azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid) (PubChem CID 160865728) has the molecular formula C92H100Cl4N24O24S16 and a molecular weight of 2580.84 g/mol. Its IUPAC name is azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid).

Molecular Properties

• Compound Name: azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)
• PubChem CID: 160865728
• Molecular Formula: C92H100Cl4N24O24S16
• Molecular Weight: 2580.84 g/mol
• Exact Mass: 2576.16
• IUPAC Name: azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)
• SMILES: CC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.CC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CC1(C(=O)CC(=O)NCc2nc(C3=NC(C(=O)O)CS3)cs2)CC1.N.N.N.N.O=C(O)C1CSC(c2csc(CCl)n2)=N1.O=C(O)c1csc(-c2csc(CCl)n2)n1.O=C(O)c1csc(-c2csc(CCl)n2)n1.O=C(O)c1csc(C2CSC(CCl)=N2)n1
• InChI: InChI=1S/2C15H17N3O4S2.2C15H15N3O4S2.2C8H7ClN2O2S2.2C8H5ClN2O2S2.4H3N/c4*1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22;4*9-1-6-10-4(2-14-6)7-11-5(3-15-7)8(12)13;;;;/h7-8H,2-6H2,1H3,(H,16,20)(H,21,22);6,9H,2-5,7H2,1H3,(H,16,20)(H,21,22);2*6-7H,2-5H2,1H3,(H,16,20)(H,21,22);3-4H,1-2H2,(H,12,13);2,5H,1,3H2,(H,12,13);2*2-3H,1H2,(H,12,13);4*1H3/t8-;;;;;;;;;;;/m0.........../s1
• InChIKey: XZKPFUOFRHSYMJ-WYICSCMESA-N
• XLogP: 18.20
• TPSA: 827.20 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 52
• Rotatable Bonds: 40
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2580.84
LogP ≤ 5	18.20
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	52

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)?

The IUPAC name of azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid) (CID 160865728) is azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid).

What is the SMILES notation for azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)?

The canonical SMILES for azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid) is CC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.CC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CC1(C(=O)CC(=O)NCc2nc(-c3nc(C(=O)O)cs3)cs2)CC1.CC1(C(=O)CC(=O)NCc2nc(C3=NC(C(=O)O)CS3)cs2)CC1.N.N.N.N.O=C(O)C1CSC(c2csc(CCl)n2)=N1.O=C(O)c1csc(-c2csc(CCl)n2)n1.O=C(O)c1csc(-c2csc(CCl)n2)n1.O=C(O)c1csc(C2CSC(CCl)=N2)n1.

What is the InChIKey of azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)?

The InChIKey is XZKPFUOFRHSYMJ-WYICSCMESA-N. The full InChI is InChI=1S/2C15H17N3O4S2.2C15H15N3O4S2.2C8H7ClN2O2S2.2C8H5ClN2O2S2.4H3N/c4*1-15(2-3-15)10(19)4-11(20)16-5-12-17-8(6-23-12)13-18-9(7-24-13)14(21)22;4*9-1-6-10-4(2-14-6)7-11-5(3-15-7)8(12)13;;;;/h7-8H,2-6H2,1H3,(H,16,20)(H,21,22);6,9H,2-5,7H2,1H3,(H,16,20)(H,21,22);2*6-7H,2-5H2,1H3,(H,16,20)(H,21,22);3-4H,1-2H2,(H,12,13);2,5H,1,3H2,(H,12,13);2*2-3H,1H2,(H,12,13);4*1H3/t8-;;;;;;;;;;;/m0.........../s1.

What are the key properties of azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid)?

azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid) has a molecular weight of 2580.84 g/mol, XLogP of 18.20, 40 rotatable bonds, 16 hydrogen bond donors, and 52 hydrogen bond acceptors.

Where does this data come from?

All data for azane;2-[2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-(chloromethyl)-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-(chloromethyl)-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid);2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-4,5-dihydro-1,3-thiazole-4-carboxylic acid;bis(2-[2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid) is sourced from PubChem (CID 160865728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).