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

C21H21N9O6S3 — CID 173408867

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

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173408867) has the molecular formula C21H21N9O6S3 and a molecular weight of 591.66 g/mol. Its IUPAC name is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173408867
• Molecular Formula: C21H21N9O6S3
• Molecular Weight: 591.66 g/mol
• Exact Mass: 591.08
• IUPAC Name: (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• SMILES: C#CCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC=C)c3csc(NC=O)n3)C(=O)N2C1
• InChI: InChI=1S/C21H21N9O6S3/c1-3-5-30-20(25-27-28-30)39-10-21(18(34)35)8-29-16(33)14(17(29)38-9-21)24-15(32)13(26-36-6-4-2)12-7-37-19(23-12)22-11-31/h1,4,7,11,14,17H,2,5-6,8-10H2,(H,24,32)(H,34,35)(H,22,23,31)/t14?,17-,21?/m1/s1
• InChIKey: HTVFYJPNCBVLMX-CXJKMVGQSA-N
• XLogP: -0.50
• TPSA: 193.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.66
LogP ≤ 5	-0.50
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-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173408867) is (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is C#CCn1nnnc1SCC1(C(=O)O)CS[C@@H]2C(NC(=O)C(=NOCC=C)c3csc(NC=O)n3)C(=O)N2C1.

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

The InChIKey is HTVFYJPNCBVLMX-CXJKMVGQSA-N. The full InChI is InChI=1S/C21H21N9O6S3/c1-3-5-30-20(25-27-28-30)39-10-21(18(34)35)8-29-16(33)14(17(29)38-9-21)24-15(32)13(26-36-6-4-2)12-7-37-19(23-12)22-11-31/h1,4,7,11,14,17H,2,5-6,8-10H2,(H,24,32)(H,34,35)(H,22,23,31)/t14?,17-,21?/m1/s1.

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

(6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 591.66 g/mol, XLogP of -0.50, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)-2-prop-2-enoxyiminoacetyl]amino]-8-oxo-3-[(1-prop-2-ynyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173408867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).