N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide

C18H17ClN2OS — CID 177195106

IUPACN-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide
SMILESCCC(C)c1cccc2sc(NC(=O)c3ccccc3Cl)nc12
InChIInChI=1S/C18H17ClN2OS/c1-3-11(2)12-8-6-10-15-16(12)20-18(23-15)21-17(22)13-7-4-5-9-14(13)19/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyPXMRRTIQMSZFLR-UHFFFAOYSA-N
MW344.87 g/mol
LogP5.72
Rot. Bonds4

About N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide

N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide (PubChem CID 177195106) has the molecular formula C18H17ClN2OS and a molecular weight of 344.87 g/mol. Its IUPAC name is N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide.

Molecular Properties

Compound NameN-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide
PubChem CID177195106
Molecular FormulaC18H17ClN2OS
Molecular Weight344.87 g/mol
Exact Mass344.08
IUPAC NameN-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide
SMILESCCC(C)c1cccc2sc(NC(=O)c3ccccc3Cl)nc12
InChIInChI=1S/C18H17ClN2OS/c1-3-11(2)12-8-6-10-15-16(12)20-18(23-15)21-17(22)13-7-4-5-9-14(13)19/h4-11H,3H2,1-2H3,(H,20,21,22)
InChIKeyPXMRRTIQMSZFLR-UHFFFAOYSA-N
XLogP5.72
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.87
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 5185443
N-(4-bromo-1,3-benzothiazol-2-yl)-2-chlorobenzamide
CID 7202712
2-chloro-N-(4-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7193186
(4-butan-2-yl-1,3-benzothiazol-2-yl)thiourea
CID 43866579
2-chloro-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192536
N-(4-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 16938385
2-hydroxy-N-(4-methyl-1,3-benzothiazol-2-yl)benzamide
CID 18126545
N-(4-ethoxy-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 19214365
N-(4,5-dichloro-1,3-benzothiazol-2-yl)naphthalene-1-carboxamide
CID 40619545
N-(4-ethyl-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 7295135
N-(4-chloro-1,3-benzothiazol-2-yl)-2,5-dimethylbenzamide
CID 3575126
1-[(2-chlorophenyl)methyl]-N-(4-methyl-1,3-benzothiazol-2-yl)-2-oxopyridine-3-carboxamide
CID 7598552

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide?
The IUPAC name of N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide (CID 177195106) is N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide.
What is the SMILES notation for N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide?
The canonical SMILES for N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide is CCC(C)c1cccc2sc(NC(=O)c3ccccc3Cl)nc12.
What is the InChIKey of N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide?
The InChIKey is PXMRRTIQMSZFLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2OS/c1-3-11(2)12-8-6-10-15-16(12)20-18(23-15)21-17(22)13-7-4-5-9-14(13)19/h4-11H,3H2,1-2H3,(H,20,21,22).
What are the key properties of N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide?
N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide has a molecular weight of 344.87 g/mol, XLogP of 5.72, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-yl-1,3-benzothiazol-2-yl)-2-chlorobenzamide is sourced from PubChem (CID 177195106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).