N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide

C15H14N2O4S4 — CID 40892434

IUPACN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H14N2O4S4/c1-3-8-17-12-7-6-11(24(2,18)19)10-13(12)23-15(17)16-25(20,21)14-5-4-9-22-14/h3-7,9-10H,1,8H2,2H3
InChIKeyCSEHZDAHBRSDRE-UHFFFAOYSA-N
MW414.56 g/mol
LogP2.64
Rot. Bonds5

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

N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (PubChem CID 40892434) has the molecular formula C15H14N2O4S4 and a molecular weight of 414.56 g/mol. Its IUPAC name is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
PubChem CID40892434
Molecular FormulaC15H14N2O4S4
Molecular Weight414.56 g/mol
Exact Mass413.98
IUPAC NameN-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
SMILESC=CCn1c(=NS(=O)(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21
InChIInChI=1S/C15H14N2O4S4/c1-3-8-17-12-7-6-11(24(2,18)19)10-13(12)23-15(17)16-25(20,21)14-5-4-9-22-14/h3-7,9-10H,1,8H2,2H3
InChIKeyCSEHZDAHBRSDRE-UHFFFAOYSA-N
XLogP2.64
TPSA85.57 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.56
LogP ≤ 52.64
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-(6-chloro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892427
N-(6-nitro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892430
(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
4-chloro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzenesulfonamide
CID 40892067
(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
4-methylsulfonyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 16799709
N-(3-ethyl-6-fluoro-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide
CID 40892331
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
2,6-difluoro-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 4127507
4-tert-butyl-N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 3347814

Frequently Asked Questions

What is the IUPAC name of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The IUPAC name of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide (CID 40892434) is N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide.
What is the SMILES notation for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The canonical SMILES for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is C=CCn1c(=NS(=O)(=O)c2cccs2)sc2cc(S(C)(=O)=O)ccc21.
What is the InChIKey of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
The InChIKey is CSEHZDAHBRSDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4S4/c1-3-8-17-12-7-6-11(24(2,18)19)10-13(12)23-15(17)16-25(20,21)14-5-4-9-22-14/h3-7,9-10H,1,8H2,2H3.
What are the key properties of N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide?
N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide has a molecular weight of 414.56 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methylsulfonyl-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)thiophene-2-sulfonamide is sourced from PubChem (CID 40892434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).