N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide

C19H11N3OS2 — CID 166204370

IUPACN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
SMILESN#Cc1ccsc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H11N3OS2/c20-11-13-8-9-24-17(13)18(23)21-14-5-3-4-12(10-14)19-22-15-6-1-2-7-16(15)25-19/h1-10H,(H,21,23)
InChIKeyYBRBPSXOJOUFTL-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.15
Rot. Bonds3

About N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide

N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide (PubChem CID 166204370) has the molecular formula C19H11N3OS2 and a molecular weight of 361.45 g/mol. Its IUPAC name is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
PubChem CID166204370
Molecular FormulaC19H11N3OS2
Molecular Weight361.45 g/mol
Exact Mass361.03
IUPAC NameN-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide
SMILESN#Cc1ccsc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1
InChIInChI=1S/C19H11N3OS2/c20-11-13-8-9-24-17(13)18(23)21-14-5-3-4-12(10-14)19-22-15-6-1-2-7-16(15)25-19/h1-10H,(H,21,23)
InChIKeyYBRBPSXOJOUFTL-UHFFFAOYSA-N
XLogP5.15
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-tert-butylbenzamide
CID 2303166
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2,3,4,5,6-pentafluorobenzamide
CID 5067994
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1,3-benzothiazole-6-carboxamide
CID 7096358
3-amino-N-[3-(1,3-benzothiazol-2-yl)phenyl]pyrazine-2-carboxamide
CID 34290939
N-[3-(1,3-benzothiazol-2-yl)phenyl]-1H-1,2,4-triazole-5-carboxamide
CID 2290422
N-[3-(1,3-benzothiazol-2-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 41147462
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3,5-dimethoxyphenyl)-2-oxoethanethioamide
CID 3311571
N-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 1339505
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-chloro-6-iodobenzamide
CID 70815255
N-[2-[[3-(1,3-benzothiazol-2-yl)phenyl]carbamoyl]phenyl]-N-methylthiophene-2-carboxamide
CID 35743676
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
4-(azepan-1-ylsulfonyl)-N-[3-(1,3-benzothiazol-2-yl)phenyl]benzamide
CID 5008940

Frequently Asked Questions

What is the IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide?
The IUPAC name of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide (CID 166204370) is N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide.
What is the SMILES notation for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide?
The canonical SMILES for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide is N#Cc1ccsc1C(=O)Nc1cccc(-c2nc3ccccc3s2)c1.
What is the InChIKey of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide?
The InChIKey is YBRBPSXOJOUFTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11N3OS2/c20-11-13-8-9-24-17(13)18(23)21-14-5-3-4-12(10-14)19-22-15-6-1-2-7-16(15)25-19/h1-10H,(H,21,23).
What are the key properties of N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide?
N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide has a molecular weight of 361.45 g/mol, XLogP of 5.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1,3-benzothiazol-2-yl)phenyl]-3-cyanothiophene-2-carboxamide is sourced from PubChem (CID 166204370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).