(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C18H14N10O7S3 — CID 88754242

About (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 88754242) has the molecular formula C18H14N10O7S3 and a molecular weight of 578.57 g/mol. Its IUPAC name is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 88754242
• Molecular Formula: C18H14N10O7S3
• Molecular Weight: 578.57 g/mol
• Exact Mass: 578.02
• IUPAC Name: (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4cc(C(=O)O)c5nnnn5n4)CS[C@@H]23)cs1
• InChI: InChI=1S/C18H14N10O7S3/c19-18-20-7(4-38-18)9(24-35)13(29)21-10-14(30)27-11(17(33)34)5(3-37-15(10)27)2-36-8-1-6(16(31)32)12-22-25-26-28(12)23-8/h1,4,10,15,35H,2-3H2,(H2,19,20)(H,21,29)(H,31,32)(H,33,34)/t10?,15-/m0/s1
• InChIKey: JHMKQZGUMTXDRP-WRXSAAJRSA-N
• XLogP: -1.03
• TPSA: 251.48 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.57
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 88754242) is (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nc(C(=NO)C(=O)NC2C(=O)N3C(C(=O)O)=C(CSc4cc(C(=O)O)c5nnnn5n4)CS[C@@H]23)cs1.

What is the InChIKey of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JHMKQZGUMTXDRP-WRXSAAJRSA-N. The full InChI is InChI=1S/C18H14N10O7S3/c19-18-20-7(4-38-18)9(24-35)13(29)21-10-14(30)27-11(17(33)34)5(3-37-15(10)27)2-36-8-1-6(16(31)32)12-22-25-26-28(12)23-8/h1,4,10,15,35H,2-3H2,(H2,19,20)(H,21,29)(H,31,32)(H,33,34)/t10?,15-/m0/s1.

What are the key properties of (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 578.57 g/mol, XLogP of -1.03, 8 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(8-carboxytetrazolo[1,5-b]pyridazin-6-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 88754242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).