(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide

C15H13ClN2O3S3 — CID 16938334

IUPAC(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OC)ccc21
InChIInChI=1S/C15H13ClN2O3S3/c1-3-8-18-11-5-4-10(21-2)9-12(11)22-15(18)17-24(19,20)14-7-6-13(16)23-14/h3-7,9H,1,8H2,2H3/b17-15-
InChIKeyRNCRZQUPZGNCRB-ICFOKQHNSA-N
MW400.93 g/mol
LogP3.90
Rot. Bonds5

About (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide

(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 16938334) has the molecular formula C15H13ClN2O3S3 and a molecular weight of 400.93 g/mol. Its IUPAC name is (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound Name(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID16938334
Molecular FormulaC15H13ClN2O3S3
Molecular Weight400.93 g/mol
Exact Mass399.98
IUPAC Name(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OC)ccc21
InChIInChI=1S/C15H13ClN2O3S3/c1-3-8-18-11-5-4-10(21-2)9-12(11)22-15(18)17-24(19,20)14-7-6-13(16)23-14/h3-7,9H,1,8H2,2H3/b17-15-
InChIKeyRNCRZQUPZGNCRB-ICFOKQHNSA-N
XLogP3.90
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.93
LogP ≤ 53.90
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)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16841667
(NZ)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
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
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279
5-chloro-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892634
(NZ)-N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937492
(NZ)-4-methoxy-N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937493
5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937547
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 16938325

Frequently Asked Questions

What is the IUPAC name of (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (CID 16938334) is (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is C=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OC)ccc21.
What is the InChIKey of (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is RNCRZQUPZGNCRB-ICFOKQHNSA-N. The full InChI is InChI=1S/C15H13ClN2O3S3/c1-3-8-18-11-5-4-10(21-2)9-12(11)22-15(18)17-24(19,20)14-7-6-13(16)23-14/h3-7,9H,1,8H2,2H3/b17-15-.
What are the key properties of (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 400.93 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 16938334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).