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

C16H15ClN2O3S3 — CID 16841667

IUPAC(NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21
InChIInChI=1S/C16H15ClN2O3S3/c1-3-9-19-12-6-5-11(22-4-2)10-13(12)23-16(19)18-25(20,21)15-8-7-14(17)24-15/h3,5-8,10H,1,4,9H2,2H3/b18-16-
InChIKeyDEVDAEULEQRFPV-VLGSPTGOSA-N
MW414.96 g/mol
LogP4.29
Rot. Bonds6

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

(NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 16841667) has the molecular formula C16H15ClN2O3S3 and a molecular weight of 414.96 g/mol. Its IUPAC name is (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound Name(NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID16841667
Molecular FormulaC16H15ClN2O3S3
Molecular Weight414.96 g/mol
Exact Mass413.99
IUPAC Name(NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21
InChIInChI=1S/C16H15ClN2O3S3/c1-3-9-19-12-6-5-11(22-4-2)10-13(12)23-16(19)18-25(20,21)15-8-7-14(17)24-15/h3,5-8,10H,1,4,9H2,2H3/b18-16-
InChIKeyDEVDAEULEQRFPV-VLGSPTGOSA-N
XLogP4.29
TPSA60.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.96
LogP ≤ 54.29
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-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938334
5-chloro-N-[6-ethoxy-3-(2-ethoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892570
ethyl 2-[(2Z)-2-(5-chlorothiophen-2-yl)sulfonylimino-6-ethoxy-1,3-benzothiazol-3-yl]acetate
CID 16938325
(NZ)-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937280
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)-4-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937704
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzamide
CID 3351669
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-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-ethoxybenzamide
CID 4613615
N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-3-methylsulfonylbenzamide
CID 7523800
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 16937279

Frequently Asked Questions

What is the IUPAC name of (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (CID 16841667) is (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is C=CCn1/c(=N/S(=O)(=O)c2ccc(Cl)s2)sc2cc(OCC)ccc21.
What is the InChIKey of (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is DEVDAEULEQRFPV-VLGSPTGOSA-N. The full InChI is InChI=1S/C16H15ClN2O3S3/c1-3-9-19-12-6-5-11(22-4-2)10-13(12)23-16(19)18-25(20,21)15-8-7-14(17)24-15/h3,5-8,10H,1,4,9H2,2H3/b18-16-.
What are the key properties of (NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
(NZ)-5-chloro-N-(6-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 414.96 g/mol, XLogP of 4.29, 6 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-ethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 16841667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).