2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile

C13H8N4O2S3 — CID 2320875

IUPAC2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIInChI=1S/C13H8N4O2S3/c14-4-3-12-15-8(6-20-12)7-21-13-16-10-2-1-9(17(18)19)5-11(10)22-13/h1-2,5-6H,3,7H2
InChIKeyJQJFNRVNINVTNP-UHFFFAOYSA-N
MW348.43 g/mol
LogP4.02
Rot. Bonds5

About 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile

2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile (PubChem CID 2320875) has the molecular formula C13H8N4O2S3 and a molecular weight of 348.43 g/mol. Its IUPAC name is 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile
PubChem CID2320875
Molecular FormulaC13H8N4O2S3
Molecular Weight348.43 g/mol
Exact Mass347.98
IUPAC Name2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile
SMILESN#CCc1nc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIInChI=1S/C13H8N4O2S3/c14-4-3-12-15-8(6-20-12)7-21-13-16-10-2-1-9(17(18)19)5-11(10)22-13/h1-2,5-6H,3,7H2
InChIKeyJQJFNRVNINVTNP-UHFFFAOYSA-N
XLogP4.02
TPSA92.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.43
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-(2-methylpropylsulfanyl)-6-nitro-1,3-benzothiazole
CID 71374982
4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]butanoic acid
CID 5177275
methyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 878284
2-[(4-dodecylphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 124529349
6-nitro-2-propan-2-ylsulfanyl-1,3-benzothiazole
CID 878064
2-[(5-fluoro-2-methoxyphenyl)methylsulfanyl]-6-nitro-1,3-benzothiazole
CID 8916026
N-(2-methylpropyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 2434623
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-prop-2-enylacetamide
CID 2433577
tert-butyl 2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetate
CID 8916053
1-[4-methoxy-3-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]phenyl]ethanone
CID 7854251
2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]-N-[(1S)-1-phenylethyl]acetamide
CID 1106017
2-[2-(2-methyl-5-nitrophenyl)-1,3-thiazol-4-yl]acetonitrile
CID 55155288

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile?
The IUPAC name of 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile (CID 2320875) is 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile?
The canonical SMILES for 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile is N#CCc1nc(CSc2nc3ccc([N+](=O)[O-])cc3s2)cs1.
What is the InChIKey of 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile?
The InChIKey is JQJFNRVNINVTNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O2S3/c14-4-3-12-15-8(6-20-12)7-21-13-16-10-2-1-9(17(18)19)5-11(10)22-13/h1-2,5-6H,3,7H2.
What are the key properties of 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile?
2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile has a molecular weight of 348.43 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(6-nitro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-thiazol-2-yl]acetonitrile is sourced from PubChem (CID 2320875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).