(6S)-7-[(2-hydrazinylidene-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

C19H18N6O4S3 — CID 88799809

IUPAC(6S)-7-[(2-hydrazinylidene-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
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NN)c4ccccc4)[C@@H]3SC2)s1
InChIInChI=1S/C19H18N6O4S3/c1-9-23-24-19(32-9)31-8-11-7-30-17-13(16(27)25(17)14(11)18(28)29)21-15(26)12(22-20)10-5-3-2-4-6-10/h2-6,13,17H,7-8,20H2,1H3,(H,21,26)(H,28,29)/t13?,17-/m0/s1
InChIKeyISBGIGVTVQUHOQ-RUINGEJQSA-N
MW490.59 g/mol
LogP1.04
Rot. Bonds7

About (6S)-7-[(2-hydrazinylidene-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

(6S)-7-[(2-hydrazinylidene-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 (PubChem CID 88799809) has the molecular formula C19H18N6O4S3 and a molecular weight of 490.59 g/mol. Its IUPAC name is (6S)-7-[(2-hydrazinylidene-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.

Molecular Properties

Compound Name(6S)-7-[(2-hydrazinylidene-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
PubChem CID88799809
Molecular FormulaC19H18N6O4S3
Molecular Weight490.59 g/mol
Exact Mass490.06
IUPAC Name(6S)-7-[(2-hydrazinylidene-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
SMILESCc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NN)c4ccccc4)[C@@H]3SC2)s1
InChIInChI=1S/C19H18N6O4S3/c1-9-23-24-19(32-9)31-8-11-7-30-17-13(16(27)25(17)14(11)18(28)29)21-15(26)12(22-20)10-5-3-2-4-6-10/h2-6,13,17H,7-8,20H2,1H3,(H,21,26)(H,28,29)/t13?,17-/m0/s1
InChIKeyISBGIGVTVQUHOQ-RUINGEJQSA-N
XLogP1.04
TPSA150.87 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.59
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]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 87920729
(6R,7S)-7-[(2,6-difluorobenzoyl)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 51390739
(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
7-[[(2E)-2-(4-aminopyrimidin-2-yl)-2-methoxyiminoacetyl]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 23316818
(6S,7R)-7-[[(2Z)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]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 88642017
(6R,7R)-7-[[2-(1-benzothiophen-3-yl)-2-[(2-methylpropan-2-yl)oxyimino]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 131710403
(6R,7R)-7-(butanoylamino)-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 51391834
(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
(6R,7R)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-propylsulfonylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90677880
(6S)-3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-(propylcarbamoylamino)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22794686
sodium 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 23699854
(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

Frequently Asked Questions

What is the IUPAC name of (6S)-7-[(2-hydrazinylidene-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?
The IUPAC name of (6S)-7-[(2-hydrazinylidene-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 88799809) is (6S)-7-[(2-hydrazinylidene-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.
What is the SMILES notation for (6S)-7-[(2-hydrazinylidene-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?
The canonical SMILES for (6S)-7-[(2-hydrazinylidene-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 is Cc1nnc(SCC2=C(C(=O)O)N3C(=O)C(NC(=O)C(=NN)c4ccccc4)[C@@H]3SC2)s1.
What is the InChIKey of (6S)-7-[(2-hydrazinylidene-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?
The InChIKey is ISBGIGVTVQUHOQ-RUINGEJQSA-N. The full InChI is InChI=1S/C19H18N6O4S3/c1-9-23-24-19(32-9)31-8-11-7-30-17-13(16(27)25(17)14(11)18(28)29)21-15(26)12(22-20)10-5-3-2-4-6-10/h2-6,13,17H,7-8,20H2,1H3,(H,21,26)(H,28,29)/t13?,17-/m0/s1.
What are the key properties of (6S)-7-[(2-hydrazinylidene-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?
(6S)-7-[(2-hydrazinylidene-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 has a molecular weight of 490.59 g/mol, XLogP of 1.04, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-7-[(2-hydrazinylidene-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 is sourced from PubChem (CID 88799809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).