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

C13H7ClN2O2S2 — CID 104839200

IUPAC2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1nc2ccccc2s1
InChIInChI=1S/C13H7ClN2O2S2/c14-8-4-3-7-11(12(8)16(17)18)20-13-15-9-5-1-2-6-10(9)19-13/h1-7H
InChIKeyCLCJXFDNKNPBNZ-UHFFFAOYSA-N
MW322.80 g/mol
LogP5.01
Rot. Bonds3

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

2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole (PubChem CID 104839200) has the molecular formula C13H7ClN2O2S2 and a molecular weight of 322.80 g/mol. Its IUPAC name is 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole.

Molecular Properties

Compound Name2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
PubChem CID104839200
Molecular FormulaC13H7ClN2O2S2
Molecular Weight322.80 g/mol
Exact Mass321.96
IUPAC Name2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole
SMILESO=[N+]([O-])c1c(Cl)cccc1Sc1nc2ccccc2s1
InChIInChI=1S/C13H7ClN2O2S2/c14-8-4-3-7-11(12(8)16(17)18)20-13-15-9-5-1-2-6-10(9)19-13/h1-7H
InChIKeyCLCJXFDNKNPBNZ-UHFFFAOYSA-N
XLogP5.01
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.80
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-thiazole
CID 104839241
2-[(2-methyl-5-nitro-1,2,4-triazol-3-yl)sulfanyl]-1,3-benzothiazole
CID 25250348
4-(3-chloro-2-nitrophenyl)sulfanylphenol
CID 104839476
2-[[6-(1,3-benzothiazol-2-ylsulfanyl)-5-nitro-2-pyridinyl]sulfanyl]-1,3-benzothiazole
CID 3391492
2-(8-nitroquinolin-5-yl)sulfanyl-1,3-benzothiazole
CID 3314152
5-(1,3-benzothiazol-2-ylsulfanyl)-2-nitroaniline
CID 13458466
1-[2-(1,3-benzothiazol-2-ylsulfanyl)phenyl]ethanamine
CID 43189263
4-(3-chloro-2-nitrophenyl)sulfanylpyrimidine
CID 104839266
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
2-amino-3-(1,3-benzothiazol-2-ylsulfanyl)benzoic acid
CID 115547402
2-[(4-chloro-1,3-thiazol-2-yl)sulfanyl]-1,3-benzothiazole
CID 83156623
2-(6-methoxy-3-nitropyridin-1-ium-2-yl)sulfanyl-1,3-benzothiazole chloride
CID 110184394

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole?
The IUPAC name of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole (CID 104839200) is 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole.
What is the SMILES notation for 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole?
The canonical SMILES for 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole is O=[N+]([O-])c1c(Cl)cccc1Sc1nc2ccccc2s1.
What is the InChIKey of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole?
The InChIKey is CLCJXFDNKNPBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClN2O2S2/c14-8-4-3-7-11(12(8)16(17)18)20-13-15-9-5-1-2-6-10(9)19-13/h1-7H.
What are the key properties of 2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole?
2-(3-chloro-2-nitrophenyl)sulfanyl-1,3-benzothiazole has a molecular weight of 322.80 g/mol, XLogP of 5.01, 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-benzothiazole is sourced from PubChem (CID 104839200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).