3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile

C18H13N3OS — CID 10018851

IUPAC3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C18H13N3OS/c1-12-5-2-3-8-15(12)17(22)16-11-20-18(23-16)21-14-7-4-6-13(9-14)10-19/h2-9,11H,1H3,(H,20,21)
InChIKeyUEKOKFAQVBLSDX-UHFFFAOYSA-N
MW319.39 g/mol
LogP4.30
Rot. Bonds4

About 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile

3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile (PubChem CID 10018851) has the molecular formula C18H13N3OS and a molecular weight of 319.39 g/mol. Its IUPAC name is 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile.

Molecular Properties

Compound Name3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
PubChem CID10018851
Molecular FormulaC18H13N3OS
Molecular Weight319.39 g/mol
Exact Mass319.08
IUPAC Name3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile
SMILESCc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1
InChIInChI=1S/C18H13N3OS/c1-12-5-2-3-8-15(12)17(22)16-11-20-18(23-16)21-14-7-4-6-13(9-14)10-19/h2-9,11H,1H3,(H,20,21)
InChIKeyUEKOKFAQVBLSDX-UHFFFAOYSA-N
XLogP4.30
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-Amino-2-(Phenylamino)-1,3-Thiazol-5-Yl](Phenyl)methanone
CID 936046
N-(5-Phenyl-thiazol-2-yl)-benzamide
CID 5329385
(2-Anilino-4-methyl-1,3-thiazol-5-yl)-phenylmethanone
CID 2814150
(2-Anilino-1,3-thiazol-5-yl)(3,4-dichlorophenyl)methanone
CID 1482538
[2-(3,4-Dichloroanilino)-1,3-thiazol-5-yl](phenyl)methanone
CID 1485936
1-[2-(3-Toluidino)-1,3-thiazol-5-yl]-1-ethanone
CID 1485162
(2-(2-Chloroanilino)-1,3-thiazol-5-yl)(4-chlorophenyl)methanone
CID 374056
2-methyl-N-[4-(1,3-thiazol-2-ylcarbamoyl)phenyl]benzamide
CID 577307
(4-Chlorophenyl)[2-(phenylamino)-5-thiazolyl]methanone
CID 1482534
(2-Anilino-1,3-thiazol-5-yl)(4-fluorophenyl)methanone
CID 1482535
[2-(2-Chloroanilino)-1,3-thiazol-5-yl](phenyl)methanone
CID 1485907
o-Tolyl-[2-(3-trifluoromethyl-phenylamino)-thiazol-5-yl]-methanone
CID 9998721

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The IUPAC name of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile (CID 10018851) is 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile.
What is the SMILES notation for 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The canonical SMILES for 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile is Cc1ccccc1C(=O)c1cnc(Nc2cccc(C#N)c2)s1.
What is the InChIKey of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
The InChIKey is UEKOKFAQVBLSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3OS/c1-12-5-2-3-8-15(12)17(22)16-11-20-18(23-16)21-14-7-4-6-13(9-14)10-19/h2-9,11H,1H3,(H,20,21).
What are the key properties of 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile?
3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile has a molecular weight of 319.39 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]benzonitrile is sourced from PubChem (CID 10018851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).