(6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine

C25H36N4O3S2 — CID 70192250

About (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine

(6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine (PubChem CID 70192250) has the molecular formula C25H36N4O3S2 and a molecular weight of 504.72 g/mol. Its IUPAC name is (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine.

Molecular Properties

• Compound Name: (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
• PubChem CID: 70192250
• Molecular Formula: C25H36N4O3S2
• Molecular Weight: 504.72 g/mol
• Exact Mass: 504.22
• IUPAC Name: (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine
• SMILES: C1CCC(NC2CCCCC2)CC1.Cc1ncsc1/C=C\C1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
• InChI: InChI=1S/C13H13N3O3S2.C12H23N/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-3,5,9,12H,4,14H2,1H3,(H,18,19);11-13H,1-10H2/b3-2-;/t9?,12-;/m0./s1
• InChIKey: SRMCGKVBPNCWJY-SZOOWZCMSA-N
• XLogP: 4.29
• TPSA: 108.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.72
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

The IUPAC name of (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine (CID 70192250) is (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine.

What is the SMILES notation for (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

The canonical SMILES for (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine is C1CCC(NC2CCCCC2)CC1.Cc1ncsc1/C=C\C1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1.

What is the InChIKey of (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

The InChIKey is SRMCGKVBPNCWJY-SZOOWZCMSA-N. The full InChI is InChI=1S/C13H13N3O3S2.C12H23N/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h2-3,5,9,12H,4,14H2,1H3,(H,18,19);11-13H,1-10H2/b3-2-;/t9?,12-;/m0./s1.

What are the key properties of (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine?

(6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine has a molecular weight of 504.72 g/mol, XLogP of 4.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-amino-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;N-cyclohexylcyclohexanamine is sourced from PubChem (CID 70192250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).