(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

C19H17ClN6O5S2 — CID 123312184

IUPAC(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ncsc1C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@H]2CC1
InChIInChI=1S/C19H17ClN6O5S2/c1-7-10(32-6-22-7)5-3-8-2-4-9-11(17(28)26(9)14(8)18(29)30)23-16(27)13(25-31)12-15(20)33-19(21)24-12/h3,5-6,9,11,13H,2,4H2,1H3,(H2,21,24)(H,23,27)(H,29,30)/t9-,11+,13?/m1/s1
InChIKeyYXQKISUZNYTXLD-PPHWZAGGSA-N
MW508.97 g/mol
LogP2.49
Rot. Bonds7

About (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid

(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (PubChem CID 123312184) has the molecular formula C19H17ClN6O5S2 and a molecular weight of 508.97 g/mol. Its IUPAC name is (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
PubChem CID123312184
Molecular FormulaC19H17ClN6O5S2
Molecular Weight508.97 g/mol
Exact Mass508.04
IUPAC Name(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
SMILESCc1ncsc1C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@H]2CC1
InChIInChI=1S/C19H17ClN6O5S2/c1-7-10(32-6-22-7)5-3-8-2-4-9-11(17(28)26(9)14(8)18(29)30)23-16(27)13(25-31)12-15(20)33-19(21)24-12/h3,5-6,9,11,13H,2,4H2,1H3,(H2,21,24)(H,23,27)(H,29,30)/t9-,11+,13?/m1/s1
InChIKeyYXQKISUZNYTXLD-PPHWZAGGSA-N
XLogP2.49
TPSA167.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.97
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6R,7S)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87390659
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[(5-methyl-1,2,4-thiadiazol-3-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90757336
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(1,2,5-thiadiazol-3-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91253431
(7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[(6-amino-5-fluoro-3-pyridinyl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91494159
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-3-(pyridin-4-ylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91407156
tert-butyl 7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 67414355
(6R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 6436125
7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 14501300
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-(5-methylthiophen-2-yl)sulfanyl-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 87565467
(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 173070218
(6R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(1,3,4-thiadiazol-2-ylsulfanylmethylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 172932893
(6R,7R)-7-[[(2E)-2-(2-amino-1,3-thiazol-4-yl)-2-(trideuteriomethoxyimino)acetyl]amino]-3-[(Z)-2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 45038590

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The IUPAC name of (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (CID 123312184) is (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid.
What is the SMILES notation for (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The canonical SMILES for (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is Cc1ncsc1C=CC1=C(C(=O)O)N2C(=O)[C@@H](NC(=O)C(N=O)c3nc(N)sc3Cl)[C@H]2CC1.
What is the InChIKey of (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
The InChIKey is YXQKISUZNYTXLD-PPHWZAGGSA-N. The full InChI is InChI=1S/C19H17ClN6O5S2/c1-7-10(32-6-22-7)5-3-8-2-4-9-11(17(28)26(9)14(8)18(29)30)23-16(27)13(25-31)12-15(20)33-19(21)24-12/h3,5-6,9,11,13H,2,4H2,1H3,(H2,21,24)(H,23,27)(H,29,30)/t9-,11+,13?/m1/s1.
What are the key properties of (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid?
(6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid has a molecular weight of 508.97 g/mol, XLogP of 2.49, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethenyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 123312184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).