azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

C35H49ClN6O8S13 — CID 157441079

About azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane

azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (PubChem CID 157441079) has the molecular formula C35H49ClN6O8S13 and a molecular weight of 1134.13 g/mol. Its IUPAC name is azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

Molecular Properties

• Compound Name: azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• PubChem CID: 157441079
• Molecular Formula: C35H49ClN6O8S13
• Molecular Weight: 1134.13 g/mol
• Exact Mass: 1131.97
• IUPAC Name: azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane
• SMILES: C.CC(C)(C)SC(=O)CC(=O)C1(C)CC1.CC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.N.O=C(O)c1csc([C@@H]2CSC(CCl)=N2)n1.S=S=S=S=S=S=S=S
• InChI: InChI=1S/C15H17N3O4S2.C11H18O2S.C8H7ClN2O2S2.CH4.H3N.S8/c1-15(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;1-10(2,3)14-9(13)7-8(12)11(4)5-6-11;9-1-6-10-4(2-14-6)7-11-5(3-15-7)8(12)13;;;1-3-5-7-8-6-4-2/h7-8H,2-6H2,1H3,(H,16,20)(H,21,22);5-7H2,1-4H3;3-4H,1-2H2,(H,12,13);1H4;1H3;/t8-;;4-;;;/m0.0.../s1
• InChIKey: GBNINBMYNFEOMJ-FDSZLFBRSA-N
• XLogP: 7.75
• TPSA: 240.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.13
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The IUPAC name of azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane (CID 157441079) is azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane.

What is the SMILES notation for azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The canonical SMILES for azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is C.CC(C)(C)SC(=O)CC(=O)C1(C)CC1.CC1(C(=O)CC(=O)NCC2=N[C@H](c3nc(C(=O)O)cs3)CS2)CC1.N.O=C(O)c1csc([C@@H]2CSC(CCl)=N2)n1.S=S=S=S=S=S=S=S.

What is the InChIKey of azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

The InChIKey is GBNINBMYNFEOMJ-FDSZLFBRSA-N. The full InChI is InChI=1S/C15H17N3O4S2.C11H18O2S.C8H7ClN2O2S2.CH4.H3N.S8/c1-15(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;1-10(2,3)14-9(13)7-8(12)11(4)5-6-11;9-1-6-10-4(2-14-6)7-11-5(3-15-7)8(12)13;;;1-3-5-7-8-6-4-2/h7-8H,2-6H2,1H3,(H,16,20)(H,21,22);5-7H2,1-4H3;3-4H,1-2H2,(H,12,13);1H4;1H3;/t8-;;4-;;;/m0.0.../s1.

What are the key properties of azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane?

azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane has a molecular weight of 1134.13 g/mol, XLogP of 7.75, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for azane;S-tert-butyl 3-(1-methylcyclopropyl)-3-oxopropanethioate;2-[(4S)-2-(chloromethyl)-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;methane;2-[(4S)-2-[[[3-(1-methylcyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid;sulfanylidene-[[[[(sulfanylidene-λ4-sulfanylidene)-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfanylidene]-λ4-sulfane is sourced from PubChem (CID 157441079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).