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

C16H14ClN7O5S3 — CID 90757336

IUPAC7-[[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
SMILESCc1nc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3CC2)ns1
InChIInChI=1S/C16H14ClN7O5S3/c1-4-19-16(23-32-4)30-6-3-2-5-7(13(26)24(5)10(6)14(27)28)20-12(25)9(22-29)8-11(17)31-15(18)21-8/h5,7,9H,2-3H2,1H3,(H2,18,21)(H,20,25)(H,27,28)
InChIKeyMWZUMJLKKMMONY-UHFFFAOYSA-N
MW515.99 g/mol
LogP1.92
Rot. Bonds7

About 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

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 (PubChem CID 90757336) has the molecular formula C16H14ClN7O5S3 and a molecular weight of 515.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID90757336
Molecular FormulaC16H14ClN7O5S3
Molecular Weight515.99 g/mol
Exact Mass514.99
IUPAC Name7-[[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
SMILESCc1nc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3CC2)ns1
InChIInChI=1S/C16H14ClN7O5S3/c1-4-19-16(23-32-4)30-6-3-2-5-7(13(26)24(5)10(6)14(27)28)20-12(25)9(22-29)8-11(17)31-15(18)21-8/h5,7,9H,2-3H2,1H3,(H2,18,21)(H,20,25)(H,27,28)
InChIKeyMWZUMJLKKMMONY-UHFFFAOYSA-N
XLogP1.92
TPSA180.83 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.99
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(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
(6R,7S)-7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90888699
7-[[2-(5-amino-1,2,4-thiadiazol-3-yl)-2-nitrosoacetyl]amino]-3-[[4,5-bis(trifluoromethyl)-1,3-thiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91470597
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
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[[3-(trifluoromethyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 89193670
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[5-(2-aminoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90932027
7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-methoxyiminoacetyl]amino]-3-[[5-(ethylamino)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 75245941
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59541656
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfonyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54016373

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3CC2)ns1.
What is the InChIKey of 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?
The InChIKey is MWZUMJLKKMMONY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN7O5S3/c1-4-19-16(23-32-4)30-6-3-2-5-7(13(26)24(5)10(6)14(27)28)20-12(25)9(22-29)8-11(17)31-15(18)21-8/h5,7,9H,2-3H2,1H3,(H2,18,21)(H,20,25)(H,27,28).
What are the key properties of 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?
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 has a molecular weight of 515.99 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90757336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).