3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile

C10H4ClN3O2S — CID 11097466

IUPAC3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H4ClN3O2S/c11-10-8(5-12)9(17-13-10)6-2-1-3-7(4-6)14(15)16/h1-4H
InChIKeyDTRGHTSNCGJJJM-UHFFFAOYSA-N
MW265.68 g/mol
LogP3.24
Rot. Bonds2

About 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile

3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile (PubChem CID 11097466) has the molecular formula C10H4ClN3O2S and a molecular weight of 265.68 g/mol. Its IUPAC name is 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile
PubChem CID11097466
Molecular FormulaC10H4ClN3O2S
Molecular Weight265.68 g/mol
Exact Mass264.97
IUPAC Name3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile
SMILESN#Cc1c(Cl)nsc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H4ClN3O2S/c11-10-8(5-12)9(17-13-10)6-2-1-3-7(4-6)14(15)16/h1-4H
InChIKeyDTRGHTSNCGJJJM-UHFFFAOYSA-N
XLogP3.24
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.68
LogP ≤ 53.24
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

4-chloro-5-(3-nitrophenyl)pyridine-3-carbonitrile
CID 68947176
3-bromo-5-(4-nitrophenyl)-1,2-thiazole-4-carbonitrile
CID 52921006
N-[4-[(3-chloro-4-cyano-1,2-thiazol-5-yl)oxy]phenyl]-3-nitrobenzamide
CID 133424446
2-amino-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 16790602
3-amino-5-(3-nitrophenyl)-1H-pyrazole-4-carbonitrile
CID 10633155
2-amino-5-methyl-4-(3-nitrophenyl)thiophene-3-carbonitrile
CID 154734310
2-hydroxy-4-(3-nitrophenyl)benzonitrile
CID 53219988
4,6-bis(3-nitrophenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 19656735
2-amino-6-(4-chlorophenyl)-4-(3-nitrophenyl)pyridin-1-ium-3-carbonitrile
CID 7378069
2,6-dimethyl-4-(3-nitrophenyl)pyridine
CID 3016152
2-amino-6-(3-nitrophenyl)-4-pyridin-4-ylpyridine-3-carbonitrile
CID 5254077
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile?
The IUPAC name of 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile (CID 11097466) is 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile is N#Cc1c(Cl)nsc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile?
The InChIKey is DTRGHTSNCGJJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4ClN3O2S/c11-10-8(5-12)9(17-13-10)6-2-1-3-7(4-6)14(15)16/h1-4H.
What are the key properties of 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile?
3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile has a molecular weight of 265.68 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-(3-nitrophenyl)-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 11097466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).