(6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C22H19N9O7S3 — CID 54251666

About (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 54251666) has the molecular formula C22H19N9O7S3 and a molecular weight of 617.65 g/mol. Its IUPAC name is (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

• Compound Name: (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• PubChem CID: 54251666
• Molecular Formula: C22H19N9O7S3
• Molecular Weight: 617.65 g/mol
• Exact Mass: 617.06
• IUPAC Name: (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
• SMILES: Nc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NC(=O)c4n[nH]c(=O)[nH]c4=O)c4ccccc4)[C@@H]3SC2)s1
• InChI: InChI=1S/C22H19N9O7S3/c23-20-28-30-22(41-20)40-7-9-6-39-18-12(17(35)31(18)13(9)19(36)37)25-14(32)10(8-4-2-1-3-5-8)24-15(33)11-16(34)26-21(38)29-27-11/h1-5,10,12,18H,6-7H2,(H2,23,28)(H,24,33)(H,25,32)(H,36,37)(H2,26,29,34,38)/t10?,12-,18+/m1/s1
• InChIKey: QXESDOHFLAPEDX-JWPLBBPKSA-N
• XLogP: -1.11
• TPSA: 246.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	617.65
LogP ≤ 5	-1.11
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The IUPAC name of (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 54251666) is (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

What is the SMILES notation for (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The canonical SMILES for (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Nc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](NC(=O)C(NC(=O)c4n[nH]c(=O)[nH]c4=O)c4ccccc4)[C@@H]3SC2)s1.

What is the InChIKey of (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

The InChIKey is QXESDOHFLAPEDX-JWPLBBPKSA-N. The full InChI is InChI=1S/C22H19N9O7S3/c23-20-28-30-22(41-20)40-7-9-6-39-18-12(17(35)31(18)13(9)19(36)37)25-14(32)10(8-4-2-1-3-5-8)24-15(33)11-16(34)26-21(38)29-27-11/h1-5,10,12,18H,6-7H2,(H2,23,28)(H,24,33)(H,25,32)(H,36,37)(H2,26,29,34,38)/t10?,12-,18+/m1/s1.

What are the key properties of (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?

(6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 617.65 g/mol, XLogP of -1.11, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (6S,7R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-[(3,5-dioxo-2H-1,2,4-triazine-6-carbonyl)amino]-2-phenylacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 54251666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).