N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide

C16H12Cl2N2O3S2 — CID 18577011

IUPACN-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2c(Cl)ccc(Cl)c2s1
InChIInChI=1S/C16H12Cl2N2O3S2/c1-2-25(22,23)12-6-4-3-5-9(12)15(21)20-16-19-13-10(17)7-8-11(18)14(13)24-16/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyNWYJWNYSMLKIEB-UHFFFAOYSA-N
MW415.32 g/mol
LogP4.65
Rot. Bonds4

About N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide

N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide (PubChem CID 18577011) has the molecular formula C16H12Cl2N2O3S2 and a molecular weight of 415.32 g/mol. Its IUPAC name is N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide
PubChem CID18577011
Molecular FormulaC16H12Cl2N2O3S2
Molecular Weight415.32 g/mol
Exact Mass413.97
IUPAC NameN-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)Nc1nc2c(Cl)ccc(Cl)c2s1
InChIInChI=1S/C16H12Cl2N2O3S2/c1-2-25(22,23)12-6-4-3-5-9(12)15(21)20-16-19-13-10(17)7-8-11(18)14(13)24-16/h3-8H,2H2,1H3,(H,19,20,21)
InChIKeyNWYJWNYSMLKIEB-UHFFFAOYSA-N
XLogP4.65
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-ethylsulfonylbenzamide
CID 16822993
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-methylsulfonylbenzamide
CID 7590113
N-(4,7-dichloro-1,3-benzothiazol-2-yl)propanamide
CID 2150740
2-ethylsulfonyl-N-(6-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7578603
2-ethylsulfonyl-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 7578610
2-ethylsulfonyl-N-(1,3-thiazol-2-yl)benzamide
CID 7295168
2-ethylsulfonyl-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]benzamide
CID 28543180
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 4671583
2-ethylsulfonyl-N-[4-methyl-5-(1-methylimidazol-2-yl)-1,3-thiazol-2-yl]benzamide
CID 24621136
ethyl 2-[(2-ethylsulfonylbenzoyl)amino]-4-phenyl-1,3-thiazole-5-carboxylate
CID 41028409
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-ethylsulfanylbenzamide
CID 7590116
2-ethylsulfonyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)benzamide
CID 55625032

Frequently Asked Questions

What is the IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide?
The IUPAC name of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide (CID 18577011) is N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide.
What is the SMILES notation for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide?
The canonical SMILES for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide is CCS(=O)(=O)c1ccccc1C(=O)Nc1nc2c(Cl)ccc(Cl)c2s1.
What is the InChIKey of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide?
The InChIKey is NWYJWNYSMLKIEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2N2O3S2/c1-2-25(22,23)12-6-4-3-5-9(12)15(21)20-16-19-13-10(17)7-8-11(18)14(13)24-16/h3-8H,2H2,1H3,(H,19,20,21).
What are the key properties of N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide?
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide has a molecular weight of 415.32 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,7-dichloro-1,3-benzothiazol-2-yl)-2-ethylsulfonylbenzamide is sourced from PubChem (CID 18577011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).