N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide

C19H22N2O3S2 — CID 40849518

IUPACN-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C19H22N2O3S2/c1-13-5-7-16(8-6-13)26(22,23)20-19-21(9-10-24-4)17-12-14(2)11-15(3)18(17)25-19/h5-8,11-12H,9-10H2,1-4H3
InChIKeyICGLPSILLYJCQX-UHFFFAOYSA-N
MW390.53 g/mol
LogP3.56
Rot. Bonds5

About N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide

N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 40849518) has the molecular formula C19H22N2O3S2 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID40849518
Molecular FormulaC19H22N2O3S2
Molecular Weight390.53 g/mol
Exact Mass390.11
IUPAC NameN-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C19H22N2O3S2/c1-13-5-7-16(8-6-13)26(22,23)20-19-21(9-10-24-4)17-12-14(2)11-15(3)18(17)25-19/h5-8,11-12H,9-10H2,1-4H3
InChIKeyICGLPSILLYJCQX-UHFFFAOYSA-N
XLogP3.56
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(NZ)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937336
N-(3-ethyl-5,7-dimethyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849508
(NZ)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 16938057
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849522
N-[4,7-dichloro-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849516
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40891760
(NZ)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937341
(NZ)-4-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937557
(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972
N-[3-(2-methoxyethyl)-2-(4-methylphenyl)sulfonylimino-1,3-benzothiazol-6-yl]acetamide
CID 40849532
(NZ)-4-methoxy-N-[6-methoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937438

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide (CID 40849518) is N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide is COCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is ICGLPSILLYJCQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S2/c1-13-5-7-16(8-6-13)26(22,23)20-19-21(9-10-24-4)17-12-14(2)11-15(3)18(17)25-19/h5-8,11-12H,9-10H2,1-4H3.
What are the key properties of N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 390.53 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 40849518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).