N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide

C18H20N2O3S3 — CID 40891760

IUPACN-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C18H20N2O3S3/c1-13-4-7-15(8-5-13)26(21,22)19-18-20(10-11-23-2)16-9-6-14(24-3)12-17(16)25-18/h4-9,12H,10-11H2,1-3H3
InChIKeyCQRNZKKEYCIRAR-UHFFFAOYSA-N
MW408.57 g/mol
LogP3.67
Rot. Bonds6

About N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide

N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide (PubChem CID 40891760) has the molecular formula C18H20N2O3S3 and a molecular weight of 408.57 g/mol. Its IUPAC name is N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
PubChem CID40891760
Molecular FormulaC18H20N2O3S3
Molecular Weight408.57 g/mol
Exact Mass408.06
IUPAC NameN-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
SMILESCOCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C18H20N2O3S3/c1-13-4-7-15(8-5-13)26(21,22)19-18-20(10-11-23-2)16-9-6-14(24-3)12-17(16)25-18/h4-9,12H,10-11H2,1-3H3
InChIKeyCQRNZKKEYCIRAR-UHFFFAOYSA-N
XLogP3.67
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.57
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(NZ)-N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937341
(NZ)-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 16937336
(NZ)-4-chloro-N-[3-(2-methoxyethyl)-6-methyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937639
4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40891763
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
4-fluoro-N-[3-(2-methoxyethyl)-6-methylsulfonyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 40892187
(NZ)-4-chloro-N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16841639
N-(6-methylsulfanyl-3-propyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849467
(NZ)-4-fluoro-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937972
N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide
CID 40849518
(NZ)-4-methoxy-N-[3-(2-methoxyethyl)-5,6-dimethyl-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937557

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide (CID 40891760) is N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide is COCCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21.
What is the InChIKey of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is CQRNZKKEYCIRAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O3S3/c1-13-4-7-15(8-5-13)26(21,22)19-18-20(10-11-23-2)16-9-6-14(24-3)12-17(16)25-18/h4-9,12H,10-11H2,1-3H3.
What are the key properties of N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide?
N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 408.57 g/mol, XLogP of 3.67, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyethyl)-6-methylsulfanyl-1,3-benzothiazol-2-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 40891760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).