(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H16N4O4S2 — CID 57043875

IUPAC(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C=Cc3csnn3)CS[C@@H]12
InChIInChI=1S/C19H16N4O4S2/c24-14(8-11-4-2-1-3-5-11)20-15-17(25)23-16(19(26)27)12(9-28-18(15)23)6-7-13-10-29-22-21-13/h1-7,10,15,18H,8-9H2,(H,20,24)(H,26,27)/t15?,18-/m0/s1
InChIKeyHQRCJVVBANTVNQ-PKHIMPSTSA-N
MW428.50 g/mol
LogP1.53
Rot. Bonds6

About (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 57043875) has the molecular formula C19H16N4O4S2 and a molecular weight of 428.50 g/mol. Its IUPAC name is (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID57043875
Molecular FormulaC19H16N4O4S2
Molecular Weight428.50 g/mol
Exact Mass428.06
IUPAC Name(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESO=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C=Cc3csnn3)CS[C@@H]12
InChIInChI=1S/C19H16N4O4S2/c24-14(8-11-4-2-1-3-5-11)20-15-17(25)23-16(19(26)27)12(9-28-18(15)23)6-7-13-10-29-22-21-13/h1-7,10,15,18H,8-9H2,(H,20,24)(H,26,27)/t15?,18-/m0/s1
InChIKeyHQRCJVVBANTVNQ-PKHIMPSTSA-N
XLogP1.53
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.50
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R)-3-(2,2-dibromoethenyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 88625710
3-[(Z)-2-(4-methyl-2,3-dihydro-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 143003583
8-oxo-7-[(2-phenylacetyl)amino]-3-[(E)-2-[4-(pyridin-1-ium-1-ylmethyl)phenyl]ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid bromide
CID 46944739
(6S)-3-iodo-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54287524
(6R,7R)-3-methyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxamide
CID 6575409
(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67128725
(6S,7R)-3-(iodomethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 56628305
1,1'-biphenyl;(6R)-3-(chloromethyl)-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70398558
benzhydryl (6S)-3-[2-(4-methylthiadiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54136377
(6S,7R)-7-[(2-benzylsulfanylacetyl)amino]-3-ethenyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54521664
(6S,7R)-3-[4-(chloromethyl)thiadiazol-5-yl]sulfanyl-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54109402
2-methylheptan-2-amine;(6R,7R)-3-[(E)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-7-[(2-phenylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 11505116

Frequently Asked Questions

What is the IUPAC name of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 57043875) is (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is O=C(Cc1ccccc1)NC1C(=O)N2C(C(=O)O)=C(C=Cc3csnn3)CS[C@@H]12.
What is the InChIKey of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is HQRCJVVBANTVNQ-PKHIMPSTSA-N. The full InChI is InChI=1S/C19H16N4O4S2/c24-14(8-11-4-2-1-3-5-11)20-15-17(25)23-16(19(26)27)12(9-28-18(15)23)6-7-13-10-29-22-21-13/h1-7,10,15,18H,8-9H2,(H,20,24)(H,26,27)/t15?,18-/m0/s1.
What are the key properties of (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 428.50 g/mol, XLogP of 1.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-8-oxo-7-[(2-phenylacetyl)amino]-3-[2-(thiadiazol-4-yl)ethenyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 57043875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).