butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C23H31N3O3S3 — CID 171513114

About butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 171513114) has the molecular formula C23H31N3O3S3 and a molecular weight of 493.72 g/mol. Its IUPAC name is butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 171513114
• Molecular Formula: C23H31N3O3S3
• Molecular Weight: 493.72 g/mol
• Exact Mass: 493.15
• IUPAC Name: butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: C=C/C=C(\C=C/C)c1csc(SC2=C(C(=O)O)N3C(=CO)C(NC)C3SC2)n1.CCCC
• InChI: InChI=1S/C19H21N3O3S3.C4H10/c1-4-6-11(7-5-2)12-9-27-19(21-12)28-14-10-26-17-15(20-3)13(8-23)22(17)16(14)18(24)25;1-3-4-2/h4-9,15,17,20,23H,1,10H2,2-3H3,(H,24,25);3-4H2,1-2H3/b7-5-,11-6+,13-8?
• InChIKey: RWUYWELPIKGYLP-CTLAMGEBSA-N
• XLogP: 5.86
• TPSA: 85.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.72
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 171513114) is butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is C=C/C=C(\C=C/C)c1csc(SC2=C(C(=O)O)N3C(=CO)C(NC)C3SC2)n1.CCCC.

What is the InChIKey of butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is RWUYWELPIKGYLP-CTLAMGEBSA-N. The full InChI is InChI=1S/C19H21N3O3S3.C4H10/c1-4-6-11(7-5-2)12-9-27-19(21-12)28-14-10-26-17-15(20-3)13(8-23)22(17)16(14)18(24)25;1-3-4-2/h4-9,15,17,20,23H,1,10H2,2-3H3,(H,24,25);3-4H2,1-2H3/b7-5-,11-6+,13-8?;.

What are the key properties of butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 493.72 g/mol, XLogP of 5.86, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butane;3-[[4-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]sulfanyl]-8-(hydroxymethylidene)-7-(methylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 171513114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).