(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

C18H15ClFN7O5S2 — CID 91494159

IUPAC(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
SMILESNc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4cnc(N)c(F)c4)CCC23)c(Cl)s1
InChIInChI=1S/C18H15ClFN7O5S2/c19-13-10(25-18(22)34-13)11(26-32)15(28)24-9-7-1-2-8(12(17(30)31)27(7)16(9)29)33-5-3-6(20)14(21)23-4-5/h3-4,7,9,11H,1-2H2,(H2,21,23)(H2,22,25)(H,24,28)(H,30,31)/t7?,9-,11?/m0/s1
InChIKeyVWQQEMPQOBCOSE-DMGUCSGOSA-N
MW527.95 g/mol
LogP1.88
Rot. Bonds7

About (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

(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 (PubChem CID 91494159) has the molecular formula C18H15ClFN7O5S2 and a molecular weight of 527.95 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91494159
Molecular FormulaC18H15ClFN7O5S2
Molecular Weight527.95 g/mol
Exact Mass527.02
IUPAC Name(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
SMILESNc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4cnc(N)c(F)c4)CCC23)c(Cl)s1
InChIInChI=1S/C18H15ClFN7O5S2/c19-13-10(25-18(22)34-13)11(26-32)15(28)24-9-7-1-2-8(12(17(30)31)27(7)16(9)29)33-5-3-6(20)14(21)23-4-5/h3-4,7,9,11H,1-2H2,(H2,21,23)(H2,22,25)(H,24,28)(H,30,31)/t7?,9-,11?/m0/s1
InChIKeyVWQQEMPQOBCOSE-DMGUCSGOSA-N
XLogP1.88
TPSA193.96 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.95
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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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
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-(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
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
(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]-8-oxo-3-(thiadiazol-4-ylsulfanyl)-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59541656
7-[[(2Z)-2-(2-amino-5-chloro-1,3-thiazol-4-yl)-2-hydroxyiminoacetyl]amino]-8-oxo-3-[4-(trifluoromethyl)thiadiazol-5-yl]sulfanyl-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 59541573
(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
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1nc(C(N=O)C(=O)N[C@@H]2C(=O)N3C(C(=O)O)=C(Sc4cnc(N)c(F)c4)CCC23)c(Cl)s1.
What is the InChIKey of (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?
The InChIKey is VWQQEMPQOBCOSE-DMGUCSGOSA-N. The full InChI is InChI=1S/C18H15ClFN7O5S2/c19-13-10(25-18(22)34-13)11(26-32)15(28)24-9-7-1-2-8(12(17(30)31)27(7)16(9)29)33-5-3-6(20)14(21)23-4-5/h3-4,7,9,11H,1-2H2,(H2,21,23)(H2,22,25)(H,24,28)(H,30,31)/t7?,9-,11?/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 527.95 g/mol, XLogP of 1.88, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91494159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).