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

C9H5ClN2O2S2 — CID 104839241

IUPAC2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1nccs1
InChIInChI=1S/C9H5ClN2O2S2/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H
InChIKeyQQLISAHLVXYWKH-UHFFFAOYSA-N
MW272.74 g/mol
LogP3.86
Rot. Bonds3

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

2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole (PubChem CID 104839241) has the molecular formula C9H5ClN2O2S2 and a molecular weight of 272.74 g/mol. Its IUPAC name is 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole.

Molecular Properties

Compound Name2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
PubChem CID104839241
Molecular FormulaC9H5ClN2O2S2
Molecular Weight272.74 g/mol
Exact Mass271.95
IUPAC Name2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1nccs1
InChIInChI=1S/C9H5ClN2O2S2/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H
InChIKeyQQLISAHLVXYWKH-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-nitro-3-(1,3-thiazol-2-ylsulfanyl)aniline
CID 80885581
5-(3-chloro-2-nitrophenyl)sulfanyl-1,2,4-thiadiazole
CID 104839283
2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-thiazole
CID 18967602
4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
CID 104839266
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
CID 104839200
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
2-(4-nitrophenyl)sulfanyl-1,3-thiazole
CID 54190351
[3-nitro-4-(1,3-thiazol-2-ylsulfanyl)phenyl]-phenylmethanone
CID 51124763
3-(3-chloro-2-nitrophenyl)sulfanyl-2-methyl-1H-1,2,4-triazine-5,6-dione
CID 107786185
3-[(3-chloro-2-pyridinyl)sulfanyl]-2-nitrobenzoic acid
CID 115542669
2-[4-(3-chloro-2-nitrophenyl)sulfanylphenyl]acetic acid
CID 104835507
2-(3-chloro-2-nitrophenyl)sulfanylpropanoic acid
CID 104835497

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole?
The IUPAC name of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole (CID 104839241) is 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole.
What is the SMILES notation for 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole?
The canonical SMILES for 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole is O=[N+]([O-])c1c(Cl)cccc1Sc1nccs1.
What is the InChIKey of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole?
The InChIKey is QQLISAHLVXYWKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5ClN2O2S2/c10-6-2-1-3-7(8(6)12(13)14)16-9-11-4-5-15-9/h1-5H.
What are the key properties of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole?
2-(3-chloro-2-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-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole is sourced from PubChem (CID 104839241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).