(6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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

C26H25N5O6S3 — CID 54331067

IUPAC(6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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)C(NC(=O)C4=CC=CCC4)c4ccc(O)cc4)[C@@H]3SC2)s1
InChIInChI=1S/C26H25N5O6S3/c1-13-29-30-26(40-13)39-12-16-11-38-24-19(23(35)31(24)20(16)25(36)37)28-22(34)18(14-7-9-17(32)10-8-14)27-21(33)15-5-3-2-4-6-15/h2-3,5,7-10,18-19,24,32H,4,6,11-12H2,1H3,(H,27,33)(H,28,34)(H,36,37)/t18?,19?,24-/m0/s1
InChIKeySYJPBDRZJGCDIH-MORLXBONSA-N
MW599.72 g/mol
LogP2.52
Rot. Bonds9

About (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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

(6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 54331067) has the molecular formula C26H25N5O6S3 and a molecular weight of 599.72 g/mol. Its IUPAC name is (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 Name(6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 CID54331067
Molecular FormulaC26H25N5O6S3
Molecular Weight599.72 g/mol
Exact Mass599.10
IUPAC Name(6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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)C(NC(=O)C4=CC=CCC4)c4ccc(O)cc4)[C@@H]3SC2)s1
InChIInChI=1S/C26H25N5O6S3/c1-13-29-30-26(40-13)39-12-16-11-38-24-19(23(35)31(24)20(16)25(36)37)28-22(34)18(14-7-9-17(32)10-8-14)27-21(33)15-5-3-2-4-6-15/h2-3,5,7-10,18-19,24,32H,4,6,11-12H2,1H3,(H,27,33)(H,28,34)(H,36,37)/t18?,19?,24-/m0/s1
InChIKeySYJPBDRZJGCDIH-MORLXBONSA-N
XLogP2.52
TPSA161.82 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.72
LogP ≤ 52.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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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Related Compounds

(6S)-7-[[2-(4-hydroxyphenyl)-2-[[methyl(methylcarbamoyl)carbamoyl]amino]acetyl]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 22812377
(6R,7R)-7-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]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 10413379
(6S)-7-[[(2S)-2-[(5-chloro-2-hydroxybenzoyl)amino]-2-phenylacetyl]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 54407009
(6S)-7-[[2-[4-(hydroxymethyl)phenyl]-2-[(4-oxo-1H-pyridine-3-carbonyl)amino]acetyl]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 57056133
7-[[2-(4-hydroxyphenyl)-2-[(4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5(16),6,8-tetraene-3-carbonyl)amino]acetyl]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 54487484
(6S)-7-[[2-[[methyl(methylcarbamoyl)carbamoyl]amino]-2-phenylacetyl]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 22812379
(6S)-7-[[2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetyl]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 57246864
(7S)-7-[[2-(ethoxymethylsulfanyl)-2-phenylacetyl]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 22794135
(6S,7R)-7-[(3,5-dimethylbenzoyl)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 51391822
(6R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[[2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyacetyl]amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70623444
(6R)-7-[[2-[(2-hydroxybenzoyl)amino]-2-(4-hydroxyphenyl)acetyl]amino]-3-[(1-methyltetrazol-5-yl)sulfanylmethyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70545073
(6S)-7-[[2-amino-2-[4-(2-carboxyethylsulfanyl)phenyl]acetyl]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 22789324

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 54331067) is (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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)C(NC(=O)C4=CC=CCC4)c4ccc(O)cc4)[C@@H]3SC2)s1.
What is the InChIKey of (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 SYJPBDRZJGCDIH-MORLXBONSA-N. The full InChI is InChI=1S/C26H25N5O6S3/c1-13-29-30-26(40-13)39-12-16-11-38-24-19(23(35)31(24)20(16)25(36)37)28-22(34)18(14-7-9-17(32)10-8-14)27-21(33)15-5-3-2-4-6-15/h2-3,5,7-10,18-19,24,32H,4,6,11-12H2,1H3,(H,27,33)(H,28,34)(H,36,37)/t18?,19?,24-/m0/s1.
What are the key properties of (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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?
(6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 599.72 g/mol, XLogP of 2.52, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[[2-(cyclohexa-1,3-diene-1-carbonylamino)-2-(4-hydroxyphenyl)acetyl]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 54331067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).