(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide

C19H20N2O4S2 — CID 16937209

IUPAC(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C19H20N2O4S2/c1-5-12-21-17-15(24-3)10-11-16(25-4)18(17)26-19(21)20-27(22,23)14-8-6-13(2)7-9-14/h5-11H,1,12H2,2-4H3/b20-19-
InChIKeyIUAGFUMKIJRUJB-VXPUYCOJSA-N
MW404.51 g/mol
LogP3.50
Rot. Bonds6

About (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide

(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide (PubChem CID 16937209) has the molecular formula C19H20N2O4S2 and a molecular weight of 404.51 g/mol. Its IUPAC name is (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide.

Molecular Properties

Compound Name(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
PubChem CID16937209
Molecular FormulaC19H20N2O4S2
Molecular Weight404.51 g/mol
Exact Mass404.09
IUPAC Name(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2c(OC)ccc(OC)c21
InChIInChI=1S/C19H20N2O4S2/c1-5-12-21-17-15(24-3)10-11-16(25-4)18(17)26-19(21)20-27(22,23)14-8-6-13(2)7-9-14/h5-11H,1,12H2,2-4H3/b20-19-
InChIKeyIUAGFUMKIJRUJB-VXPUYCOJSA-N
XLogP3.50
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The IUPAC name of (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide (CID 16937209) is (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide.
What is the SMILES notation for (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The canonical SMILES for (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide is C=CCn1/c(=N/S(=O)(=O)c2ccc(C)cc2)sc2c(OC)ccc(OC)c21.
What is the InChIKey of (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
The InChIKey is IUAGFUMKIJRUJB-VXPUYCOJSA-N. The full InChI is InChI=1S/C19H20N2O4S2/c1-5-12-21-17-15(24-3)10-11-16(25-4)18(17)26-19(21)20-27(22,23)14-8-6-13(2)7-9-14/h5-11H,1,12H2,2-4H3/b20-19-.
What are the key properties of (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide?
(NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide has a molecular weight of 404.51 g/mol, XLogP of 3.50, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(4,7-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide is sourced from PubChem (CID 16937209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).