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

C16H15ClN8O5S5 — CID 90932027

IUPAC7-[[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
SMILESNCCSc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3SC2)s1
InChIInChI=1S/C16H15ClN8O5S5/c17-9-5(21-14(19)34-9)6(24-30)10(26)20-7-11(27)25-8(13(28)29)4(3-32-12(7)25)33-16-23-22-15(35-16)31-2-1-18/h6-7,12H,1-3,18H2,(H2,19,21)(H,20,26)(H,28,29)
InChIKeyXPFSJOQEUWZYBJ-UHFFFAOYSA-N
MW595.13 g/mol
LogP1.58
Rot. Bonds10

About 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

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 (PubChem CID 90932027) has the molecular formula C16H15ClN8O5S5 and a molecular weight of 595.13 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7-[[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
PubChem CID90932027
Molecular FormulaC16H15ClN8O5S5
Molecular Weight595.13 g/mol
Exact Mass593.95
IUPAC Name7-[[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
SMILESNCCSc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3SC2)s1
InChIInChI=1S/C16H15ClN8O5S5/c17-9-5(21-14(19)34-9)6(24-30)10(26)20-7-11(27)25-8(13(28)29)4(3-32-12(7)25)33-16-23-22-15(35-16)31-2-1-18/h6-7,12H,1-3,18H2,(H2,19,21)(H,20,26)(H,28,29)
InChIKeyXPFSJOQEUWZYBJ-UHFFFAOYSA-N
XLogP1.58
TPSA206.85 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.13
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

(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
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91273073
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[amino(ethylsulfinyl)methyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54282597
(6S,7R)-3-[[3-[2-[[(2S)-2-amino-4-carboxybutanoyl]amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 90987906
(7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(2-fluoroethoxyimino)acetyl]amino]-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 86585660
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-nitrosoacetyl]amino]-3-[[3-[2-[ethyl(methylamino)amino]ethylsulfanylmethyl]-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54515544
(6R,7R)-7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-3-[[3-(2-aminoethylsulfanyl)-4-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 10698596
3-[6-(2-aminoethylsulfanyl)pyrazin-2-yl]sulfanyl-7-[[2-(6-amino-2-pyridinyl)-2-nitrosoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 91322604
(6S,7R)-7-[[2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-(hydroxyamino)acetyl]amino]-3-[[4-(2-aminoethylsulfanylmethyl)-3-pyridinyl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 20720664
(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]-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
3-[[5-(2-aminoethylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-7-[[(2Z)-2-(6-amino-2-pyridinyl)-2-hydroxyiminoacetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 135612196

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-(2-aminoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-5-thia-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-(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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is NCCSc1nnc(SC2=C(C(=O)O)N3C(=O)C(NC(=O)C(N=O)c4nc(N)sc4Cl)C3SC2)s1.
What is the InChIKey of 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?
The InChIKey is XPFSJOQEUWZYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN8O5S5/c17-9-5(21-14(19)34-9)6(24-30)10(26)20-7-11(27)25-8(13(28)29)4(3-32-12(7)25)33-16-23-22-15(35-16)31-2-1-18/h6-7,12H,1-3,18H2,(H2,19,21)(H,20,26)(H,28,29).
What are the key properties of 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?
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 has a molecular weight of 595.13 g/mol, XLogP of 1.58, 10 rotatable bonds, 4 hydrogen bond donors, and 15 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-(2-aminoethylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid is sourced from PubChem (CID 90932027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).