(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;2-methylpropan-2-amine

C17H24N4O3S2 — CID 70191510

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;2-methylpropan-2-amine

(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;2-methylpropan-2-amine (PubChem CID 70191510) has the molecular formula C17H24N4O3S2 and a molecular weight of 396.54 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;2-methylpropan-2-amine.

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;2-methylpropan-2-amine
• PubChem CID: 70191510
• Molecular Formula: C17H24N4O3S2
• Molecular Weight: 396.54 g/mol
• Exact Mass: 396.13
• 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;2-methylpropan-2-amine
• SMILES: CC(C)(C)N.Cc1ncsc1/C=C\C1=C(C(=O)O)N2C(=O)C(N)[C@@H]2SC1
• InChI: InChI=1S/C13H13N3O3S2.C4H11N/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19;1-4(2,3)5/h2-3,5,9,12H,4,14H2,1H3,(H,18,19);5H2,1-3H3/b3-2-;/t9?,12-;/m0./s1
• InChIKey: BYNMHKGVELRZEB-SZOOWZCMSA-N
• XLogP: 1.79
• TPSA: 122.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.54
LogP ≤ 5	1.79
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;2-methylpropan-2-amine?

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;2-methylpropan-2-amine (CID 70191510) 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;2-methylpropan-2-amine.

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;2-methylpropan-2-amine?

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;2-methylpropan-2-amine is CC(C)(C)N.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;2-methylpropan-2-amine?

The InChIKey is BYNMHKGVELRZEB-SZOOWZCMSA-N. The full InChI is InChI=1S/C13H13N3O3S2.C4H11N/c1-6-8(21-5-15-6)3-2-7-4-20-12-9(14)11(17)16(12)10(7)13(18)19;1-4(2,3)5/h2-3,5,9,12H,4,14H2,1H3,(H,18,19);5H2,1-3H3/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;2-methylpropan-2-amine?

(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;2-methylpropan-2-amine has a molecular weight of 396.54 g/mol, XLogP of 1.79, 3 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;2-methylpropan-2-amine is sourced from PubChem (CID 70191510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).