N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide

C16H14N2O3S2 — CID 7578996

IUPACN-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C16H14N2O3S2/c1-2-23(20,21)12-7-5-6-11(10-12)15(19)18-16-17-13-8-3-4-9-14(13)22-16/h3-10H,2H2,1H3,(H,17,18,19)
InChIKeyLMXXYKGRRDJLIC-UHFFFAOYSA-N
MW346.43 g/mol
LogP3.34
Rot. Bonds4

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

N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide (PubChem CID 7578996) has the molecular formula C16H14N2O3S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide.

Molecular Properties

Compound NameN-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
PubChem CID7578996
Molecular FormulaC16H14N2O3S2
Molecular Weight346.43 g/mol
Exact Mass346.04
IUPAC NameN-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide
SMILESCCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3s2)c1
InChIInChI=1S/C16H14N2O3S2/c1-2-23(20,21)12-7-5-6-11(10-12)15(19)18-16-17-13-8-3-4-9-14(13)22-16/h3-10H,2H2,1H3,(H,17,18,19)
InChIKeyLMXXYKGRRDJLIC-UHFFFAOYSA-N
XLogP3.34
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-ethylsulfonyl-N-(6-methoxy-1,3-benzothiazol-2-yl)benzamide
CID 7578979
N-(1,3-benzothiazol-2-yl)-3-propoxybenzamide
CID 2271389
N-(1,3-benzothiazol-2-yl)-3-(chloromethyl)benzamide
CID 43156362
N-(1,3-benzothiazol-2-yl)-4-(diethylsulfamoyl)benzamide
CID 2677030
N-[(2S)-1-(1,3-benzothiazol-2-ylamino)-3-methyl-1-oxobutan-2-yl]-3-(diethylsulfamoyl)benzamide
CID 15945145
N-(1,3-benzothiazol-2-yl)quinoxaline-6-carboxamide
CID 2983645
3-methylsulfonyl-N-(6-propan-2-yl-1,3-benzothiazol-2-yl)benzamide
CID 7267158
N-(2-acetamido-1,3-benzothiazol-6-yl)-3-(ethylsulfamoyl)benzamide
CID 55768437
N-(5,6-difluoro-1,3-benzothiazol-2-yl)-3-methylsulfonylbenzamide
CID 47086370
ethyl 2-[(3-propan-2-ylsulfonylbenzoyl)amino]-1,3-benzothiazole-6-carboxylate
CID 41147982
N-(1,3-benzothiazol-2-yl)-3,4,5-triethoxybenzamide
CID 4233786
3,5-diacetamido-N-(1,3-benzothiazol-2-yl)benzamide
CID 35997967

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide?
The IUPAC name of N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide (CID 7578996) is N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide.
What is the SMILES notation for N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide?
The canonical SMILES for N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide is CCS(=O)(=O)c1cccc(C(=O)Nc2nc3ccccc3s2)c1.
What is the InChIKey of N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide?
The InChIKey is LMXXYKGRRDJLIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O3S2/c1-2-23(20,21)12-7-5-6-11(10-12)15(19)18-16-17-13-8-3-4-9-14(13)22-16/h3-10H,2H2,1H3,(H,17,18,19).
What are the key properties of N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide?
N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide has a molecular weight of 346.43 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzothiazol-2-yl)-3-ethylsulfonylbenzamide is sourced from PubChem (CID 7578996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).