2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide

C20H22N2O3S2 — CID 40697537

IUPAC2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc(C(C)C)ccc2n1C
InChIInChI=1S/C20H22N2O3S2/c1-5-27(24,25)18-9-7-6-8-15(18)19(23)21-20-22(4)16-11-10-14(13(2)3)12-17(16)26-20/h6-13H,5H2,1-4H3/b21-20-
InChIKeyQFQPLNFDZNLOSZ-MRCUWXFGSA-N
MW402.54 g/mol
LogP3.90
Rot. Bonds4

About 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide

2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide (PubChem CID 40697537) has the molecular formula C20H22N2O3S2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide.

Molecular Properties

Compound Name2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
PubChem CID40697537
Molecular FormulaC20H22N2O3S2
Molecular Weight402.54 g/mol
Exact Mass402.11
IUPAC Name2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
SMILESCCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc(C(C)C)ccc2n1C
InChIInChI=1S/C20H22N2O3S2/c1-5-27(24,25)18-9-7-6-8-15(18)19(23)21-20-22(4)16-11-10-14(13(2)3)12-17(16)26-20/h6-13H,5H2,1-4H3/b21-20-
InChIKeyQFQPLNFDZNLOSZ-MRCUWXFGSA-N
XLogP3.90
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(6-bromo-3-methyl-1,3-benzothiazol-2-ylidene)-2-ethylsulfonylbenzamide
CID 41004884
N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)-2-nitrobenzamide
CID 41235704
4-(diethylsulfamoyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235533
2-ethylsulfonyl-N-(3,4,5-trimethyl-1,3-benzothiazol-2-ylidene)benzamide
CID 7553153
4-ethoxy-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235714
2-ethylsulfonyl-N-(3-prop-2-enyl-6-sulfamoyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41004933
ethyl 2-[6-chloro-2-(2-ethylsulfonylbenzoyl)imino-1,3-benzothiazol-3-yl]acetate
CID 42524412
methyl 2-(2-ethylsulfonylbenzoyl)imino-3-prop-2-ynyl-1,3-benzothiazole-6-carboxylate
CID 41004938
N-(6-propan-2-yl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43984193
4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide
CID 41235646
ethyl 4-[4-[(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)carbamoyl]phenyl]sulfonylpiperazine-1-carboxylate
CID 43946914
methyl 2-[2-(2-ethylsulfonylbenzoyl)imino-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-3-yl]acetate
CID 41004958

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide?
The IUPAC name of 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide (CID 40697537) is 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide.
What is the SMILES notation for 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide?
The canonical SMILES for 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide is CCS(=O)(=O)c1ccccc1C(=O)/N=c1\sc2cc(C(C)C)ccc2n1C.
What is the InChIKey of 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide?
The InChIKey is QFQPLNFDZNLOSZ-MRCUWXFGSA-N. The full InChI is InChI=1S/C20H22N2O3S2/c1-5-27(24,25)18-9-7-6-8-15(18)19(23)21-20-22(4)16-11-10-14(13(2)3)12-17(16)26-20/h6-13H,5H2,1-4H3/b21-20-.
What are the key properties of 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide?
2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide has a molecular weight of 402.54 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-(3-methyl-6-propan-2-yl-1,3-benzothiazol-2-ylidene)benzamide is sourced from PubChem (CID 40697537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).