(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

C18H17ClN2O4S2 — CID 16937745

IUPAC(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H17ClN2O4S2/c1-4-9-21-14-10-15(24-2)16(25-3)11-17(14)26-18(21)20-27(22,23)13-7-5-12(19)6-8-13/h4-8,10-11H,1,9H2,2-3H3/b20-18-
InChIKeyMEFXQIUMZXBDDL-ZZEZOPTASA-N
MW424.93 g/mol
LogP3.85
Rot. Bonds6

About (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide

(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (PubChem CID 16937745) has the molecular formula C18H17ClN2O4S2 and a molecular weight of 424.93 g/mol. Its IUPAC name is (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.

Molecular Properties

Compound Name(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
PubChem CID16937745
Molecular FormulaC18H17ClN2O4S2
Molecular Weight424.93 g/mol
Exact Mass424.03
IUPAC Name(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C18H17ClN2O4S2/c1-4-9-21-14-10-15(24-2)16(25-3)11-17(14)26-18(21)20-27(22,23)13-7-5-12(19)6-8-13/h4-8,10-11H,1,9H2,2-3H3/b20-18-
InChIKeyMEFXQIUMZXBDDL-ZZEZOPTASA-N
XLogP3.85
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.93
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937547
(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
(NZ)-4-chloro-N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]benzenesulfonamide
CID 16937747
4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892067
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938186
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892487
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279
(NZ)-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937492
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849401
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937064
N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-2-(4-methylsulfonylphenyl)acetamide
CID 41126847
(NZ)-4-methoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937493

Frequently Asked Questions

What is the IUPAC name of (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The IUPAC name of (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide (CID 16937745) is (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide.
What is the SMILES notation for (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The canonical SMILES for (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is C=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)cc2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
The InChIKey is MEFXQIUMZXBDDL-ZZEZOPTASA-N. The full InChI is InChI=1S/C18H17ClN2O4S2/c1-4-9-21-14-10-15(24-2)16(25-3)11-17(14)26-18(21)20-27(22,23)13-7-5-12(19)6-8-13/h4-8,10-11H,1,9H2,2-3H3/b20-18-.
What are the key properties of (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide?
(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide has a molecular weight of 424.93 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide is sourced from PubChem (CID 16937745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).