N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide

C16H13ClN2OS2 — CID 8702266

IUPACN-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide
SMILESCCSc1cccc(C(=O)Nc2ccc(Cl)c3ncsc23)c1
InChIInChI=1S/C16H13ClN2OS2/c1-2-21-11-5-3-4-10(8-11)16(20)19-13-7-6-12(17)14-15(13)22-9-18-14/h3-9H,2H2,1H3,(H,19,20)
InChIKeyAIAPALPPKFRGFE-UHFFFAOYSA-N
MW348.88 g/mol
LogP5.31
Rot. Bonds4

About N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide

N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide (PubChem CID 8702266) has the molecular formula C16H13ClN2OS2 and a molecular weight of 348.88 g/mol. Its IUPAC name is N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide.

Molecular Properties

Compound NameN-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide
PubChem CID8702266
Molecular FormulaC16H13ClN2OS2
Molecular Weight348.88 g/mol
Exact Mass348.02
IUPAC NameN-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide
SMILESCCSc1cccc(C(=O)Nc2ccc(Cl)c3ncsc23)c1
InChIInChI=1S/C16H13ClN2OS2/c1-2-21-11-5-3-4-10(8-11)16(20)19-13-7-6-12(17)14-15(13)22-9-18-14/h3-9H,2H2,1H3,(H,19,20)
InChIKeyAIAPALPPKFRGFE-UHFFFAOYSA-N
XLogP5.31
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.88
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(4-chloro-1,3-benzothiazol-7-yl)carbamoyl]benzoate
CID 8702098
N-[4-chloro-2-(2-chlorobenzoyl)phenyl]-3-ethylsulfanylbenzamide
CID 43980891
N-(4-chloro-1,3-benzothiazol-7-yl)-2,4-dimethylbenzamide
CID 8702209
N-benzo[e][1,3]benzothiazol-2-yl-3-ethylsulfanylbenzamide
CID 41028546
N-[4-(5-bromothiophen-2-yl)-1,3-thiazol-2-yl]-3-ethylsulfanylbenzamide
CID 41028551
3-ethylsulfanyl-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)benzamide
CID 41028556
3-ethylsulfanyl-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)benzamide
CID 7578763
N-(4-chloro-1,3-benzothiazol-7-yl)-4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 26773576
4-chloro-N-(2-ethylsulfanylphenyl)-3-nitrobenzamide
CID 92685298
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3-ethylsulfanylbenzamide
CID 43980889
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-methylsulfanylbenzamide
CID 7590117
N-(2-chloro-4,5-difluorophenyl)-3-methylsulfanylbenzamide
CID 600363

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide?
The IUPAC name of N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide (CID 8702266) is N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide.
What is the SMILES notation for N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide?
The canonical SMILES for N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide is CCSc1cccc(C(=O)Nc2ccc(Cl)c3ncsc23)c1.
What is the InChIKey of N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide?
The InChIKey is AIAPALPPKFRGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2OS2/c1-2-21-11-5-3-4-10(8-11)16(20)19-13-7-6-12(17)14-15(13)22-9-18-14/h3-9H,2H2,1H3,(H,19,20).
What are the key properties of N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide?
N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide has a molecular weight of 348.88 g/mol, XLogP of 5.31, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,3-benzothiazol-7-yl)-3-ethylsulfanylbenzamide is sourced from PubChem (CID 8702266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).