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

C16H16N2O4S3 — CID 16938186

IUPAC(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2cccs2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H16N2O4S3/c1-4-7-18-11-9-12(21-2)13(22-3)10-14(11)24-16(18)17-25(19,20)15-6-5-8-23-15/h4-6,8-10H,1,7H2,2-3H3/b17-16-
InChIKeyHQGRFZNWJJZPFA-MSUUIHNZSA-N
MW396.52 g/mol
LogP3.26
Rot. Bonds6

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

(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 16938186) has the molecular formula C16H16N2O4S3 and a molecular weight of 396.52 g/mol. Its IUPAC name is (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound Name(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID16938186
Molecular FormulaC16H16N2O4S3
Molecular Weight396.52 g/mol
Exact Mass396.03
IUPAC Name(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1/c(=N/S(=O)(=O)c2cccs2)sc2cc(OC)c(OC)cc21
InChIInChI=1S/C16H16N2O4S3/c1-4-7-18-11-9-12(21-2)13(22-3)10-14(11)24-16(18)17-25(19,20)15-6-5-8-23-15/h4-6,8-10H,1,7H2,2-3H3/b17-16-
InChIKeyHQGRFZNWJJZPFA-MSUUIHNZSA-N
XLogP3.26
TPSA69.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892487
N-[5,6-dimethoxy-3-(2-methoxyethyl)-1,3-benzothiazol-2-ylidene]thiophene-2-sulfonamide
CID 40892489
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892434
N-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-methoxybenzenesulfonamide
CID 16937547
(NZ)-N-(3-prop-2-enyl-6,7-dihydro-[1,4]dioxino[2,3-f][1,3]benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938177
(NZ)-4-chloro-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937745
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892430
N-(3,5,6-trimethyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892491
(NZ)-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 16937064
N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40849401
(NZ)-5-chloro-N-(6-methoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 16938334

Frequently Asked Questions

What is the IUPAC name of (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (CID 16938186) is (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is C=CCn1/c(=N/S(=O)(=O)c2cccs2)sc2cc(OC)c(OC)cc21.
What is the InChIKey of (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is HQGRFZNWJJZPFA-MSUUIHNZSA-N. The full InChI is InChI=1S/C16H16N2O4S3/c1-4-7-18-11-9-12(21-2)13(22-3)10-14(11)24-16(18)17-25(19,20)15-6-5-8-23-15/h4-6,8-10H,1,7H2,2-3H3/b17-16-.
What are the key properties of (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
(NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 396.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ)-N-(5,6-dimethoxy-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 16938186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).