(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

C21H19ClF3N9O8S3 — CID 173392215

About (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid

(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173392215) has the molecular formula C21H19ClF3N9O8S3 and a molecular weight of 714.09 g/mol. Its IUPAC name is (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173392215
• Molecular Formula: C21H19ClF3N9O8S3
• Molecular Weight: 714.09 g/mol
• Exact Mass: 713.02
• IUPAC Name: (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C=CCON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3CC(=O)O)(C(=O)O)CS[C@H]12)c1nc(NC(=O)C(F)(F)F)sc1Cl
• InChI: InChI=1S/C21H19ClF3N9O8S3/c1-2-3-42-30-10(9-12(22)45-18(27-9)28-16(39)21(23,24)25)13(37)26-11-14(38)33-5-20(17(40)41,6-43-15(11)33)7-44-19-29-31-32-34(19)4-8(35)36/h2,11,15H,1,3-7H2,(H,26,37)(H,35,36)(H,40,41)(H,27,28,39)/t11?,15-,20?/m1/s1
• InChIKey: CCIFLGZUTHNNFR-QIEPZOCPSA-N
• XLogP: 0.54
• TPSA: 231.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.09
LogP ≤ 5	0.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173392215) is (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C=CCON=C(C(=O)NC1C(=O)N2CC(CSc3nnnn3CC(=O)O)(C(=O)O)CS[C@H]12)c1nc(NC(=O)C(F)(F)F)sc1Cl.

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

The InChIKey is CCIFLGZUTHNNFR-QIEPZOCPSA-N. The full InChI is InChI=1S/C21H19ClF3N9O8S3/c1-2-3-42-30-10(9-12(22)45-18(27-9)28-16(39)21(23,24)25)13(37)26-11-14(38)33-5-20(17(40)41,6-43-15(11)33)7-44-19-29-31-32-34(19)4-8(35)36/h2,11,15H,1,3-7H2,(H,26,37)(H,35,36)(H,40,41)(H,27,28,39)/t11?,15-,20?/m1/s1.

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

(6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 714.09 g/mol, XLogP of 0.54, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[[1-(carboxymethyl)tetrazol-5-yl]sulfanylmethyl]-7-[[2-[5-chloro-2-[(2,2,2-trifluoroacetyl)amino]-1,3-thiazol-4-yl]-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173392215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).