4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

C18H18N2O2S3 — CID 40891763

IUPAC4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C18H18N2O2S3/c1-4-11-20-16-10-7-14(23-3)12-17(16)24-18(20)19-25(21,22)15-8-5-13(2)6-9-15/h4-10,12H,1,11H2,2-3H3
InChIKeyLSXRVFILXYLTNB-UHFFFAOYSA-N
MW390.56 g/mol
LogP4.21
Rot. Bonds5

About 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (PubChem CID 40891763) has the molecular formula C18H18N2O2S3 and a molecular weight of 390.56 g/mol. Its IUPAC name is 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
PubChem CID40891763
Molecular FormulaC18H18N2O2S3
Molecular Weight390.56 g/mol
Exact Mass390.05
IUPAC Name4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21
InChIInChI=1S/C18H18N2O2S3/c1-4-11-20-16-10-7-14(23-3)12-17(16)24-18(20)19-25(21,22)15-8-5-13(2)6-9-15/h4-10,12H,1,11H2,2-3H3
InChIKeyLSXRVFILXYLTNB-UHFFFAOYSA-N
XLogP4.21
TPSA51.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.56
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279
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)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937280
4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892067
(NZ)-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937492
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849398
(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
N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 41149188
(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937064

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (CID 40891763) is 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is C=CCn1c(=NS(=O)(=O)c2ccc(C)cc2)sc2cc(SC)ccc21.
What is the InChIKey of 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The InChIKey is LSXRVFILXYLTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O2S3/c1-4-11-20-16-10-7-14(23-3)12-17(16)24-18(20)19-25(21,22)15-8-5-13(2)6-9-15/h4-10,12H,1,11H2,2-3H3.
What are the key properties of 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide has a molecular weight of 390.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-(6-methylsulfanyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 40891763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).