2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol

C17H15ClN2OS — CID 177341624

IUPAC2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol
SMILESCC(C#N)c1nc2ccccc2s1.OCc1cccc(Cl)c1
InChIInChI=1S/C10H8N2S.C7H7ClO/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10;8-7-3-1-2-6(4-7)5-9/h2-5,7H,1H3;1-4,9H,5H2
InChIKeyVJKGOZRMFOEVQV-UHFFFAOYSA-N
MW330.84 g/mol
LogP4.76
Rot. Bonds2

About 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol

2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol (PubChem CID 177341624) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol
PubChem CID177341624
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC Name2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol
SMILESCC(C#N)c1nc2ccccc2s1.OCc1cccc(Cl)c1
InChIInChI=1S/C10H8N2S.C7H7ClO/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10;8-7-3-1-2-6(4-7)5-9/h2-5,7H,1H3;1-4,9H,5H2
InChIKeyVJKGOZRMFOEVQV-UHFFFAOYSA-N
XLogP4.76
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.84
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzothiazol-2-yl)-N-[(3-chlorophenyl)methyl]ethanamine
CID 60671755
N-(3-chloroanilino)-1,3-benzothiazole-2-carboximidoyl cyanide
CID 5063724
(2R)-2-(1,3-benzothiazol-2-yl)-4-(2,5-dichlorophenyl)sulfanyl-3-oxobutanenitrile
CID 2095549
2-(1,3-benzothiazol-2-yl)-3-bromopropanenitrile
CID 55162460
2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-N-(3-chlorophenyl)acetamide
CID 9047334
[3-[1,3-benzothiazol-2-yl-(1-methylpiperidin-4-yl)oxymethyl]phenyl]methanol
CID 66835897
2-[(3-chlorophenyl)-piperazin-1-ylmethyl]-1,3-benzothiazole
CID 3762968
N-[1-(1,3-benzothiazol-2-yl)ethyl]-2,4-dichloroaniline
CID 43082359
[(1R,2R)-1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)-2-hydroxyethyl]-(cyclopropylmethyl)carbamic acid
CID 89478376
N-[2-[[(1R)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]-2-oxoethyl]-3-chlorobenzamide
CID 9406307
(2R,3R)-3-(1,3-benzothiazol-2-yl)butan-2-ol
CID 95030552
(E)-N-[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-3-(3-chlorophenyl)-N-methylprop-2-enamide
CID 8820333

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol?
The IUPAC name of 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol (CID 177341624) is 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol.
What is the SMILES notation for 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol?
The canonical SMILES for 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol is CC(C#N)c1nc2ccccc2s1.OCc1cccc(Cl)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol?
The InChIKey is VJKGOZRMFOEVQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2S.C7H7ClO/c1-7(6-11)10-12-8-4-2-3-5-9(8)13-10;8-7-3-1-2-6(4-7)5-9/h2-5,7H,1H3;1-4,9H,5H2.
What are the key properties of 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol?
2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol has a molecular weight of 330.84 g/mol, XLogP of 4.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-yl)propanenitrile;(3-chlorophenyl)methanol is sourced from PubChem (CID 177341624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).