17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid

C26H34N6O3S3 — CID 173450919

About 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid

17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid (PubChem CID 173450919) has the molecular formula C26H34N6O3S3 and a molecular weight of 574.80 g/mol. Its IUPAC name is 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid.

Molecular Properties

• Compound Name: 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid
• PubChem CID: 173450919
• Molecular Formula: C26H34N6O3S3
• Molecular Weight: 574.80 g/mol
• Exact Mass: 574.19
• IUPAC Name: 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid
• SMILES: Cc1ccc(SN=C2C(=O)N3CCCCCCCCCC2SCC(CSc2nnnn2C)=C3C(=O)O)cc1
• InChI: InChI=1S/C26H34N6O3S3/c1-18-11-13-20(14-12-18)38-28-22-21-10-8-6-4-3-5-7-9-15-32(24(22)33)23(25(34)35)19(16-36-21)17-37-26-27-29-30-31(26)2/h11-14,21H,3-10,15-17H2,1-2H3,(H,34,35)
• InChIKey: DZYZAYYTIMXDCU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 113.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.80
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid?

The IUPAC name of 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid (CID 173450919) is 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid.

What is the SMILES notation for 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid?

The canonical SMILES for 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid is Cc1ccc(SN=C2C(=O)N3CCCCCCCCCC2SCC(CSc2nnnn2C)=C3C(=O)O)cc1.

What is the InChIKey of 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid?

The InChIKey is DZYZAYYTIMXDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3S3/c1-18-11-13-20(14-12-18)38-28-22-21-10-8-6-4-3-5-7-9-15-32(24(22)33)23(25(34)35)19(16-36-21)17-37-26-27-29-30-31(26)2/h11-14,21H,3-10,15-17H2,1-2H3,(H,34,35).

What are the key properties of 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid?

17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid has a molecular weight of 574.80 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(4-methylphenyl)sulfanylimino-14-[(1-methyltetrazol-5-yl)sulfanylmethyl]-16-oxo-12-thia-1-azabicyclo[9.4.2]heptadec-14-ene-15-carboxylic acid is sourced from PubChem (CID 173450919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).