(7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C17H18ClN9O5S3 — CID 22827185

About (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22827185) has the molecular formula C17H18ClN9O5S3 and a molecular weight of 560.04 g/mol. Its IUPAC name is (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]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: (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22827185
• Molecular Formula: C17H18ClN9O5S3
• Molecular Weight: 560.04 g/mol
• Exact Mass: 559.03
• IUPAC Name: (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cs/c(=N\C(=O)CCl)n3N)C2SC1
• InChI: InChI=1S/C17H18ClN9O5S3/c1-25-17(22-23-24-25)34-5-7-4-33-14-11(13(30)26(14)12(7)15(31)32)20-9(28)2-8-6-35-16(27(8)19)21-10(29)3-18/h6,11,14H,2-5,19H2,1H3,(H,20,28)(H,31,32)/b21-16-/t11-,14?/m1/s1
• InChIKey: NKRGQJQECKGMTR-WYMNLRAMSA-N
• XLogP: -1.47
• TPSA: 190.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.04
LogP ≤ 5	-1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]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 (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22827185) is (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]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 (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]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 (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)Cc3cs/c(=N\C(=O)CCl)n3N)C2SC1.

What is the InChIKey of (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]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 NKRGQJQECKGMTR-WYMNLRAMSA-N. The full InChI is InChI=1S/C17H18ClN9O5S3/c1-25-17(22-23-24-25)34-5-7-4-33-14-11(13(30)26(14)12(7)15(31)32)20-9(28)2-8-6-35-16(27(8)19)21-10(29)3-18/h6,11,14H,2-5,19H2,1H3,(H,20,28)(H,31,32)/b21-16-/t11-,14?/m1/s1.

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

(7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]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 560.04 g/mol, XLogP of -1.47, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-7-[[2-[3-amino-2-(2-chloroacetyl)imino-1,3-thiazol-4-yl]acetyl]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 22827185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).