7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C27H22N6O4S3 — CID 4766881

IUPAC7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)C3SC2)s1
InChIInChI=1S/C27H22N6O4S3/c1-15-29-30-27(40-15)39-14-17-13-38-25-21(24(35)33(25)22(17)26(36)37)28-23(34)19-12-32(18-10-6-3-7-11-18)31-20(19)16-8-4-2-5-9-16/h2-12,21,25H,13-14H2,1H3,(H,28,34)(H,36,37)
InChIKeyBFAXACPWWLOFIV-UHFFFAOYSA-N
MW590.71 g/mol
LogP3.84
Rot. Bonds8

About 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 4766881) has the molecular formula C27H22N6O4S3 and a molecular weight of 590.71 g/mol. Its IUPAC name is 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID4766881
Molecular FormulaC27H22N6O4S3
Molecular Weight590.71 g/mol
Exact Mass590.09
IUPAC Name7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)C3SC2)s1
InChIInChI=1S/C27H22N6O4S3/c1-15-29-30-27(40-15)39-14-17-13-38-25-21(24(35)33(25)22(17)26(36)37)28-23(34)19-12-32(18-10-6-3-7-11-18)31-20(19)16-8-4-2-5-9-16/h2-12,21,25H,13-14H2,1H3,(H,28,34)(H,36,37)
InChIKeyBFAXACPWWLOFIV-UHFFFAOYSA-N
XLogP3.84
TPSA130.31 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.71
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 4766881) is 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)c4cn(-c5ccccc5)nc4-c4ccccc4)C3SC2)s1.
What is the InChIKey of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is BFAXACPWWLOFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O4S3/c1-15-29-30-27(40-15)39-14-17-13-38-25-21(24(35)33(25)22(17)26(36)37)28-23(34)19-12-32(18-10-6-3-7-11-18)31-20(19)16-8-4-2-5-9-16/h2-12,21,25H,13-14H2,1H3,(H,28,34)(H,36,37).
What are the key properties of 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 590.71 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,3-diphenylpyrazole-4-carbonyl)amino]-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 4766881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).