(6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C25H21ClN8O7S4 — CID 54112263

About (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54112263) has the molecular formula C25H21ClN8O7S4 and a molecular weight of 709.21 g/mol. Its IUPAC name is (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54112263
• Molecular Formula: C25H21ClN8O7S4
• Molecular Weight: 709.21 g/mol
• Exact Mass: 708.01
• IUPAC Name: (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC(=O)Nc4cccc(Cl)c4)c4csc(NC=O)n4)[C@@H]3SC2)s1
• InChI: InChI=1S/C25H21ClN8O7S4/c1-11-31-32-25(45-11)44-8-12-7-42-22-18(21(38)34(22)19(12)23(39)40)30-20(37)17(15-9-43-24(29-15)27-10-35)33-41-6-16(36)28-14-4-2-3-13(26)5-14/h2-5,9-10,18,22H,6-8H2,1H3,(H,28,36)(H,30,37)(H,39,40)(H,27,29,35)/t18?,22-/m0/s1
• InChIKey: NHXVRRXNCDKECM-YSYXNDDBSA-N
• XLogP: 2.42
• TPSA: 205.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.21
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54112263) is (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NOCC(=O)Nc4cccc(Cl)c4)c4csc(NC=O)n4)[C@@H]3SC2)s1.

What is the InChIKey of (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NHXVRRXNCDKECM-YSYXNDDBSA-N. The full InChI is InChI=1S/C25H21ClN8O7S4/c1-11-31-32-25(45-11)44-8-12-7-42-22-18(21(38)34(22)19(12)23(39)40)30-20(37)17(15-9-43-24(29-15)27-10-35)33-41-6-16(36)28-14-4-2-3-13(26)5-14/h2-5,9-10,18,22H,6-8H2,1H3,(H,28,36)(H,30,37)(H,39,40)(H,27,29,35)/t18?,22-/m0/s1.

What are the key properties of (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 709.21 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-[2-(3-chloroanilino)-2-oxoethoxy]imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54112263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).