2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

C14H14ClN3O4S2 — CID 140957819

About 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid

2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (PubChem CID 140957819) has the molecular formula C14H14ClN3O4S2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 140957819
• Molecular Formula: C14H14ClN3O4S2
• Molecular Weight: 387.87 g/mol
• Exact Mass: 387.01
• IUPAC Name: 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid
• SMILES: O=C(CC(=O)C1(Cl)CC1)NCC1=N[C@H](c2nc(C(=O)O)cs2)CS1
• InChI: InChI=1S/C14H14ClN3O4S2/c15-14(1-2-14)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22/h6-7H,1-5H2,(H,16,20)(H,21,22)/t7-/m0/s1
• InChIKey: RQGMBWLDDCPORS-ZETCQYMHSA-N
• XLogP: 1.87
• TPSA: 108.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.87
LogP ≤ 5	1.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid (CID 140957819) is 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid.

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

The canonical SMILES for 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is O=C(CC(=O)C1(Cl)CC1)NCC1=N[C@H](c2nc(C(=O)O)cs2)CS1.

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

The InChIKey is RQGMBWLDDCPORS-ZETCQYMHSA-N. The full InChI is InChI=1S/C14H14ClN3O4S2/c15-14(1-2-14)9(19)3-10(20)16-4-11-17-7(5-23-11)12-18-8(6-24-12)13(21)22/h6-7H,1-5H2,(H,16,20)(H,21,22)/t7-/m0/s1.

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

2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 387.87 g/mol, XLogP of 1.87, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-2-[[[3-(1-chlorocyclopropyl)-3-oxopropanoyl]amino]methyl]-4,5-dihydro-1,3-thiazol-4-yl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 140957819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).