(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C21H22ClN9O6S4 — CID 172929902

About (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 172929902) has the molecular formula C21H22ClN9O6S4 and a molecular weight of 660.19 g/mol. Its IUPAC name is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 172929902
• Molecular Formula: C21H22ClN9O6S4
• Molecular Weight: 660.19 g/mol
• Exact Mass: 659.03
• IUPAC Name: (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: NC(N)=NC(CO)CSc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1
• InChI: InChI=1S/C21H22ClN9O6S4/c22-15-11(29-21(25)41-15)12(30-37)16(33)28-13-17(34)31-14(19(35)36)10(6-39-18(13)31)40-8-1-2-26-3-9(8)38-5-7(4-32)27-20(23)24/h1-3,7,13,18,32,37H,4-6H2,(H2,25,29)(H,28,33)(H,35,36)(H4,23,24,27)/b30-12-/t7?,13-,18-/m1/s1
• InChIKey: JMADGUJZGRYIEY-YOXYCNOJSA-N
• XLogP: 0.17
• TPSA: 255.73 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	660.19
LogP ≤ 5	0.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 172929902) is (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is NC(N)=NC(CO)CSc1cnccc1SC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)/C(=N\O)c3nc(N)sc3Cl)[C@H]2SC1.

What is the InChIKey of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is JMADGUJZGRYIEY-YOXYCNOJSA-N. The full InChI is InChI=1S/C21H22ClN9O6S4/c22-15-11(29-21(25)41-15)12(30-37)16(33)28-13-17(34)31-14(19(35)36)10(6-39-18(13)31)40-8-1-2-26-3-9(8)38-5-7(4-32)27-20(23)24/h1-3,7,13,18,32,37H,4-6H2,(H2,25,29)(H,28,33)(H,35,36)(H4,23,24,27)/b30-12-/t7?,13-,18-/m1/s1.

What are the key properties of (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 660.19 g/mol, XLogP of 0.17, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-[2-(diaminomethylideneamino)-3-hydroxypropyl]sulfanyl-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 172929902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).