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

C22H25N9O8S3 — CID 173420596

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

(6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (PubChem CID 173420596) has the molecular formula C22H25N9O8S3 and a molecular weight of 639.70 g/mol. Its IUPAC name is (6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

Molecular Properties

• Compound Name: (6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid
• PubChem CID: 173420596
• Molecular Formula: C22H25N9O8S3
• Molecular Weight: 639.70 g/mol
• Exact Mass: 639.10
• IUPAC Name: (6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-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(=O)OCC)c3csc(NC=O)n3)C(=O)N2C1
• InChI: InChI=1S/C22H25N9O8S3/c1-3-5-31-21(26-28-29-31)42-10-22(19(36)37)8-30-17(35)15(18(30)41-9-22)25-16(34)14(27-39-6-13(33)38-4-2)12-7-40-20(24-12)23-11-32/h3,7,11,15,18H,1,4-6,8-10H2,2H3,(H,25,34)(H,36,37)(H,23,24,32)/t15?,18-,22?/m1/s1
• InChIKey: ICTWABKDMVOSAI-GXPWMBGSSA-N
• XLogP: -0.57
• TPSA: 220.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.70
LogP ≤ 5	-0.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', '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-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid?

The IUPAC name of (6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid (CID 173420596) is (6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid.

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

The canonical SMILES for (6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-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(=O)OCC)c3csc(NC=O)n3)C(=O)N2C1.

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

The InChIKey is ICTWABKDMVOSAI-GXPWMBGSSA-N. The full InChI is InChI=1S/C22H25N9O8S3/c1-3-5-31-21(26-28-29-31)42-10-22(19(36)37)8-30-17(35)15(18(30)41-9-22)25-16(34)14(27-39-6-13(33)38-4-2)12-7-40-20(24-12)23-11-32/h3,7,11,15,18H,1,4-6,8-10H2,2H3,(H,25,34)(H,36,37)(H,23,24,32)/t15?,18-,22?/m1/s1.

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

(6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid has a molecular weight of 639.70 g/mol, XLogP of -0.57, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-7-[[2-(2-ethoxy-2-oxoethoxy)imino-2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-[(1-prop-2-enyltetrazol-5-yl)sulfanylmethyl]-5-thia-1-azabicyclo[4.2.0]octane-3-carboxylic acid is sourced from PubChem (CID 173420596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).