(6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H18ClN9O6S3 — CID 131713436

About (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 131713436) has the molecular formula C19H18ClN9O6S3 and a molecular weight of 600.06 g/mol. Its IUPAC name is (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 131713436
• Molecular Formula: C19H18ClN9O6S3
• Molecular Weight: 600.06 g/mol
• Exact Mass: 599.02
• IUPAC Name: (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1nc(NC=O)sc1Cl
• InChI: InChI=1S/C19H18ClN9O6S3/c1-3-4-35-25-10(9-13(20)38-18(23-9)21-7-30)14(31)22-11-15(32)29-12(17(33)34)8(5-36-16(11)29)6-37-19-24-26-27-28(19)2/h3,7,11,16H,1,4-6H2,2H3,(H,22,31)(H,33,34)(H,21,23,30)/t11?,16-/m1/s1
• InChIKey: BGGHYEJYOKWFNP-WVQRXBFSSA-N
• XLogP: 0.33
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.06
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 131713436) is (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=CCON=C(C(=O)NC1C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@H]12)c1nc(NC=O)sc1Cl.

What is the InChIKey of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is BGGHYEJYOKWFNP-WVQRXBFSSA-N. The full InChI is InChI=1S/C19H18ClN9O6S3/c1-3-4-35-25-10(9-13(20)38-18(23-9)21-7-30)14(31)22-11-15(32)29-12(17(33)34)8(5-36-16(11)29)6-37-19-24-26-27-28(19)2/h3,7,11,16H,1,4-6H2,2H3,(H,22,31)(H,33,34)(H,21,23,30)/t11?,16-/m1/s1.

What are the key properties of (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 600.06 g/mol, XLogP of 0.33, 12 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(5-chloro-2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 131713436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).