(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride

C23H25ClN6O8S3 — CID 3086523

About (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride (PubChem CID 3086523) has the molecular formula C23H25ClN6O8S3 and a molecular weight of 645.14 g/mol. Its IUPAC name is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride.

Molecular Properties

• Compound Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
• PubChem CID: 3086523
• Molecular Formula: C23H25ClN6O8S3
• Molecular Weight: 645.14 g/mol
• Exact Mass: 644.06
• IUPAC Name: (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride
• SMILES: C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3S(=O)C2)cc1.[Cl-]
• InChI: InChI=1S/C23H24N6O8S3.ClH/c1-23(2,21(34)35)37-27-14(13-9-39-22(24)25-13)17(30)26-15-18(31)29-16(20(32)33)11(10-40(36)19(15)29)8-38-12-4-6-28(3)7-5-12;/h4-7,9,15,19H,8,10H2,1-3H3,(H4-,24,25,26,30,32,33,34,35);1H/t15-,19-,40?;/m1./s1
• InChIKey: WYKASFRWOOMFNP-HJONGMGQSA-N
• XLogP: -3.32
• TPSA: 205.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.14
LogP ≤ 5	-3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride?

The IUPAC name of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride (CID 3086523) is (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride.

What is the SMILES notation for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride?

The canonical SMILES for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride is C[n+]1ccc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(=NOC(C)(C)C(=O)O)c4csc(N)n4)[C@H]3S(=O)C2)cc1.[Cl-].

What is the InChIKey of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride?

The InChIKey is WYKASFRWOOMFNP-HJONGMGQSA-N. The full InChI is InChI=1S/C23H24N6O8S3.ClH/c1-23(2,21(34)35)37-27-14(13-9-39-22(24)25-13)17(30)26-15-18(31)29-16(20(32)33)11(10-40(36)19(15)29)8-38-12-4-6-28(3)7-5-12;/h4-7,9,15,19H,8,10H2,1-3H3,(H4-,24,25,26,30,32,33,34,35);1H/t15-,19-,40?;/m1./s1.

What are the key properties of (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride?

(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride has a molecular weight of 645.14 g/mol, XLogP of -3.32, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-(2-carboxypropan-2-yloxyimino)acetyl]amino]-3-[(1-methylpyridin-1-ium-4-yl)sulfanylmethyl]-5,8-dioxo-5lambda4-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid chloride is sourced from PubChem (CID 3086523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).