(5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H25N9O4S3 — CID 141484302

About (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 141484302) has the molecular formula C19H25N9O4S3 and a molecular weight of 539.67 g/mol. Its IUPAC name is (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 141484302
• Molecular Formula: C19H25N9O4S3
• Molecular Weight: 539.67 g/mol
• Exact Mass: 539.12
• IUPAC Name: (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@@H]2[C@H](S)C1
• InChI: InChI=1S/C19H25N9O4S3/c1-26(2)3-4-27-19(23-24-25-27)35-7-9-5-11(33)15-13(16(30)28(15)14(9)17(31)32)22-12(29)6-10-8-34-18(20)21-10/h8,11,13,15,33H,3-7H2,1-2H3,(H2,20,21)(H,22,29)(H,31,32)/t11-,13-,15+/m1/s1
• InChIKey: NUCAJNJXBCKEPQ-KYOSRNDESA-N
• XLogP: -0.66
• TPSA: 172.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.67
LogP ≤ 5	-0.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 141484302) is (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@H](NC(=O)Cc3csc(N)n3)[C@@H]2[C@H](S)C1.

What is the InChIKey of (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is NUCAJNJXBCKEPQ-KYOSRNDESA-N. The full InChI is InChI=1S/C19H25N9O4S3/c1-26(2)3-4-27-19(23-24-25-27)35-7-9-5-11(33)15-13(16(30)28(15)14(9)17(31)32)22-12(29)6-10-8-34-18(20)21-10/h8,11,13,15,33H,3-7H2,1-2H3,(H2,20,21)(H,22,29)(H,31,32)/t11-,13-,15+/m1/s1.

What are the key properties of (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 539.67 g/mol, XLogP of -0.66, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (5R,6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-[[1-[2-(dimethylamino)ethyl]tetrazol-5-yl]sulfanylmethyl]-8-oxo-5-sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 141484302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).