2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole

C9H5ClN2O2S2 — CID 18967602

IUPAC2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C9H5ClN2O2S2/c10-7-5-6(12(13)14)1-2-8(7)16-9-11-3-4-15-9/h1-5H
InChIKeyJLSAVMWCIVUVQQ-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.86
Rot. Bonds3

About 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole

2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole (PubChem CID 18967602) has the molecular formula C9H5ClN2O2S2 and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
PubChem CID18967602
Molecular FormulaC9H5ClN2O2S2
Molecular Weight272.74 g/mol
Exact Mass271.95
IUPAC Name2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1ccc(Sc2nccs2)c(Cl)c1
InChIInChI=1S/C9H5ClN2O2S2/c10-7-5-6(12(13)14)1-2-8(7)16-9-11-3-4-15-9/h1-5H
InChIKeyJLSAVMWCIVUVQQ-UHFFFAOYSA-N
XLogP3.86
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.74
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)sulfanyl-1,3-thiazole
CID 54190351
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
CID 104839241
3-chloro-4-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 55219157
[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
CID 51124763
2-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
1-[4-nitro-3-(1,3-thiazol-2-ylsulfanyl)phenyl]ethanone
CID 10265669
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
CID 56772726
2,4-dichloro-1-(4-nitrophenyl)sulfanylbenzene
CID 91876619
methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate
CID 67256899
N-ethyl-3-nitro-5-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885391
5-nitro-2-(1,2,4-thiadiazol-5-ylsulfanyl)benzonitrile
CID 113324328
N-[[3-chloro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 81159551

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole?
The IUPAC name of 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole (CID 18967602) is 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole?
The canonical SMILES for 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole is O=[N+]([O-])c1ccc(Sc2nccs2)c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole?
The InChIKey is JLSAVMWCIVUVQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S2/c10-7-5-6(12(13)14)1-2-8(7)16-9-11-3-4-15-9/h1-5H.
What are the key properties of 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole?
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole has a molecular weight of 272.74 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 18967602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).