2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile

C15H9ClN2S2 — CID 4666208

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C15H9ClN2S2/c16-12-5-6-14-13(7-12)18-15(20-14)19-9-11-4-2-1-3-10(11)8-17/h1-7H,9H2
InChIKeyHQCIMGCLRBZWRQ-UHFFFAOYSA-N
MW316.84 g/mol
LogP5.11
Rot. Bonds3

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile (PubChem CID 4666208) has the molecular formula C15H9ClN2S2 and a molecular weight of 316.84 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
PubChem CID4666208
Molecular FormulaC15H9ClN2S2
Molecular Weight316.84 g/mol
Exact Mass315.99
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
SMILESN#Cc1ccccc1CSc1nc2cc(Cl)ccc2s1
InChIInChI=1S/C15H9ClN2S2/c16-12-5-6-14-13(7-12)18-15(20-14)19-9-11-4-2-1-3-10(11)8-17/h1-7H,9H2
InChIKeyHQCIMGCLRBZWRQ-UHFFFAOYSA-N
XLogP5.11
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.84
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3-benzothiazol-2-ylsulfanylmethyl)benzonitrile
CID 575833
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile
CID 61359229
N-[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]acetamide
CID 892329
2-(1,3-benzothiazol-2-ylsulfanylmethyl)-5-chloroaniline
CID 62101103
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]-1,3-benzoxazole
CID 17398759
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanylmethyl]benzonitrile
CID 5145216
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-cyanophenyl)acetamide
CID 3427027
2-(1,3-benzothiazol-2-ylsulfanyl)-5-chlorobenzonitrile
CID 63538431
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]ethyl N-cyanocarbamodithioate
CID 91871285
2-[[2-[(2-cyanophenyl)methylsulfanyl]-1,3-benzothiazol-6-yl]carbamoyl]benzoic acid
CID 3134917
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]isoindole-1,3-dione
CID 3995818
2-[(5-chloro-2-pyridinyl)sulfanylmethyl]benzonitrile
CID 60732942

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile (CID 4666208) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile is N#Cc1ccccc1CSc1nc2cc(Cl)ccc2s1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
The InChIKey is HQCIMGCLRBZWRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S2/c16-12-5-6-14-13(7-12)18-15(20-14)19-9-11-4-2-1-3-10(11)8-17/h1-7H,9H2.
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile has a molecular weight of 316.84 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanylmethyl]benzonitrile is sourced from PubChem (CID 4666208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).