(6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C20H21ClN10O6S2 — CID 22798714

About (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 22798714) has the molecular formula C20H21ClN10O6S2 and a molecular weight of 597.04 g/mol. Its IUPAC name is (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 22798714
• Molecular Formula: C20H21ClN10O6S2
• Molecular Weight: 597.04 g/mol
• Exact Mass: 596.08
• IUPAC Name: (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)N=C(N)N)c3ccc(O)c(Cl)c3)[C@@H]2SC1
• InChI: InChI=1S/C20H21ClN10O6S2/c1-30-20(27-28-29-30)39-6-8-5-38-16-12(15(34)31(16)13(8)17(35)36)24-14(33)11(25-19(37)26-18(22)23)7-2-3-10(32)9(21)4-7/h2-4,11-12,16,32H,5-6H2,1H3,(H,24,33)(H,35,36)(H5,22,23,25,26,37)/t11?,12?,16-/m0/s1
• InChIKey: KYKBCNGILKNQKO-PPUFBPAQSA-N
• XLogP: -0.88
• TPSA: 244.04 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	597.04
LogP ≤ 5	-0.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 22798714) is (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-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-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)C(NC(=O)C(NC(=O)N=C(N)N)c3ccc(O)c(Cl)c3)[C@@H]2SC1.

What is the InChIKey of (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is KYKBCNGILKNQKO-PPUFBPAQSA-N. The full InChI is InChI=1S/C20H21ClN10O6S2/c1-30-20(27-28-29-30)39-6-8-5-38-16-12(15(34)31(16)13(8)17(35)36)24-14(33)11(25-19(37)26-18(22)23)7-2-3-10(32)9(21)4-7/h2-4,11-12,16,32H,5-6H2,1H3,(H,24,33)(H,35,36)(H5,22,23,25,26,37)/t11?,12?,16-/m0/s1.

What are the key properties of (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 597.04 g/mol, XLogP of -0.88, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-7-[[2-(3-chloro-4-hydroxyphenyl)-2-(diaminomethylidenecarbamoylamino)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 22798714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).