N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide

C17H15ClN2OS — CID 53237680

IUPACN-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2sc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H15ClN2OS/c1-10(2)16(21)19-13-7-8-15-14(9-13)20-17(22-15)11-3-5-12(18)6-4-11/h3-10H,1-2H3,(H,19,21)
InChIKeyZFYPPDHAAQZNCQ-UHFFFAOYSA-N
MW330.84 g/mol
LogP5.21
Rot. Bonds3

About N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide

N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide (PubChem CID 53237680) has the molecular formula C17H15ClN2OS and a molecular weight of 330.84 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide
PubChem CID53237680
Molecular FormulaC17H15ClN2OS
Molecular Weight330.84 g/mol
Exact Mass330.06
IUPAC NameN-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide
SMILESCC(C)C(=O)Nc1ccc2sc(-c3ccc(Cl)cc3)nc2c1
InChIInChI=1S/C17H15ClN2OS/c1-10(2)16(21)19-13-7-8-15-14(9-13)20-17(22-15)11-3-5-12(18)6-4-11/h3-10H,1-2H3,(H,19,21)
InChIKeyZFYPPDHAAQZNCQ-UHFFFAOYSA-N
XLogP5.21
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.84
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4'-Chlorophenyl)benzothiazole
CID 95752
N-(2-Methyl-1,3-benzothiazol-5-yl)acetamide
CID 596204
Acetamide, N-(4-(2-benzothiazolyl)phenyl)-
CID 233871
4'-(6-Methyl-2-benzothiazolyl)acetanilide
CID 790687
2-chloro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 941149
2-(4-Chloroacetylaminophenyl)benzothiazole
CID 385071
N-[3-(1,3-benzothiazol-2-yl)phenyl]acetamide
CID 774490
N-[4-Chloro-3-(5-chloro-benzothiazol-2-yl)-phenyl]-2-cyano-acetamide
CID 9947061
2-(1,3-benzothiazol-2-ylsulfanyl)-N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}acetamide
CID 10873705
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]benzamide
CID 11220874
4-Chloro-n-[2-(hydroxymethyl)-1,3-benzothiazol-5-yl]-2-methylbenzamide
CID 11566168
N-[(2R)-1-[4-(4-chlorophenyl)piperidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,3-benzothiazole-2-carboxamide
CID 24758298

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide?
The IUPAC name of N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide (CID 53237680) is N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide is CC(C)C(=O)Nc1ccc2sc(-c3ccc(Cl)cc3)nc2c1.
What is the InChIKey of N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide?
The InChIKey is ZFYPPDHAAQZNCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS/c1-10(2)16(21)19-13-7-8-15-14(9-13)20-17(22-15)11-3-5-12(18)6-4-11/h3-10H,1-2H3,(H,19,21).
What are the key properties of N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide?
N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide has a molecular weight of 330.84 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1,3-benzothiazol-5-yl]-2-methylpropanamide is sourced from PubChem (CID 53237680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).