O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

C27H23N7O3S3 — CID 139780373

IUPACO-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
SMILESNc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=S)OC(c4ccccc4)c4ccccc4)=C(c4ncn[nH]4)CS[C@H]23)cs1
InChIInChI=1S/C27H23N7O3S3/c28-27-31-17(12-40-27)11-19(35)32-20-24(36)34-21(18(13-39-25(20)34)23-29-14-30-33-23)26(38)37-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12,14,20,22,25H,11,13H2,(H2,28,31)(H,32,35)(H,29,30,33)/t20-,25-/m1/s1
InChIKeyZAUSBHNZCUUTMH-CJFMBICVSA-N
MW589.73 g/mol
LogP3.33
Rot. Bonds8

About O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate

O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (PubChem CID 139780373) has the molecular formula C27H23N7O3S3 and a molecular weight of 589.73 g/mol. Its IUPAC name is O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.

Molecular Properties

Compound NameO-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
PubChem CID139780373
Molecular FormulaC27H23N7O3S3
Molecular Weight589.73 g/mol
Exact Mass589.10
IUPAC NameO-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
SMILESNc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=S)OC(c4ccccc4)c4ccccc4)=C(c4ncn[nH]4)CS[C@H]23)cs1
InChIInChI=1S/C27H23N7O3S3/c28-27-31-17(12-40-27)11-19(35)32-20-24(36)34-21(18(13-39-25(20)34)23-29-14-30-33-23)26(38)37-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12,14,20,22,25H,11,13H2,(H2,28,31)(H,32,35)(H,29,30,33)/t20-,25-/m1/s1
InChIKeyZAUSBHNZCUUTMH-CJFMBICVSA-N
XLogP3.33
TPSA139.12 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.73
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate with MolForge

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Related Compounds

O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(1,3-benzothiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780374
O-benzhydryl (6R,7R)-7-[[2-(3-chlorophenyl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780311
O-benzhydryl (6R,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1,3-thiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780282
benzhydryl 7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(methylsulfanylmethyl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23358431
benzhydryl (6S,7R)-7-[[2-(2-formamido-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-ylsulfanyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54229308
(6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-methoxy-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14180350
(6R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88776370
2-(2-amino-1,3-thiazol-4-yl)-N-[(4R,5S)-3,11-dioxo-10-oxa-6-thia-2-azatricyclo[6.3.0.02,5]undec-1(8)-en-4-yl]acetamide
CID 169435826
O-benzhydryl (6R,7R)-7-[[2-(2-formamido-4-methyl-1,3-thiazol-5-yl)acetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780387
benzhydryl (6S)-3-(1-methylimidazol-2-yl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67834619
O-benzhydryl (6R,7R)-8-oxo-7-[[2-(tetrazol-1-yl)acetyl]amino]-3-(1,3,4-thiadiazol-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate
CID 139780383
(6R)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88737879

Frequently Asked Questions

What is the IUPAC name of O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The IUPAC name of O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate (CID 139780373) is O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate.
What is the SMILES notation for O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The canonical SMILES for O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is Nc1nc(CC(=O)N[C@@H]2C(=O)N3C(C(=S)OC(c4ccccc4)c4ccccc4)=C(c4ncn[nH]4)CS[C@H]23)cs1.
What is the InChIKey of O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
The InChIKey is ZAUSBHNZCUUTMH-CJFMBICVSA-N. The full InChI is InChI=1S/C27H23N7O3S3/c28-27-31-17(12-40-27)11-19(35)32-20-24(36)34-21(18(13-39-25(20)34)23-29-14-30-33-23)26(38)37-22(15-7-3-1-4-8-15)16-9-5-2-6-10-16/h1-10,12,14,20,22,25H,11,13H2,(H2,28,31)(H,32,35)(H,29,30,33)/t20-,25-/m1/s1.
What are the key properties of O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate?
O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate has a molecular weight of 589.73 g/mol, XLogP of 3.33, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for O-benzhydryl (6R,7R)-7-[[2-(2-amino-1,3-thiazol-4-yl)acetyl]amino]-8-oxo-3-(1H-1,2,4-triazol-5-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioate is sourced from PubChem (CID 139780373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).