N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide

C25H23N3O4S2 — CID 43947578

IUPACN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C25H23N3O4S2/c1-5-12-28-22-15-17(2)14-18(3)23(22)33-25(28)26-24(29)19-8-10-21(11-9-19)34(30,31)27(4)16-20-7-6-13-32-20/h1,6-11,13-15H,12,16H2,2-4H3/b26-25-
InChIKeyWCDHBDZCSUHXDB-QPLCGJKRSA-N
MW493.61 g/mol
LogP4.11
Rot. Bonds6

About N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide

N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide (PubChem CID 43947578) has the molecular formula C25H23N3O4S2 and a molecular weight of 493.61 g/mol. Its IUPAC name is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide.

Molecular Properties

Compound NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
PubChem CID43947578
Molecular FormulaC25H23N3O4S2
Molecular Weight493.61 g/mol
Exact Mass493.11
IUPAC NameN-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
SMILESC#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)sc2c(C)cc(C)cc21
InChIInChI=1S/C25H23N3O4S2/c1-5-12-28-22-15-17(2)14-18(3)23(22)33-25(28)26-24(29)19-8-10-21(11-9-19)34(30,31)27(4)16-20-7-6-13-32-20/h1,6-11,13-15H,12,16H2,2-4H3/b26-25-
InChIKeyWCDHBDZCSUHXDB-QPLCGJKRSA-N
XLogP4.11
TPSA84.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.61
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946382
4-[furan-2-ylmethyl(methyl)sulfamoyl]-N-(3-prop-2-enyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43947585
N-(3,4-diethyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
CID 43947598
4-[benzyl(methyl)sulfamoyl]-N-(6-ethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 40997071
N-(6-fluoro-3-prop-2-enyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
CID 43947586
N-(4-ethyl-3-methyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide
CID 43947597
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-3-[(4-methoxyphenyl)sulfonylamino]benzamide
CID 121043360
N-(6-methyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-propan-2-ylsulfonylbenzamide
CID 40700113
4-(diethylsulfamoyl)-N-[3-(2-methoxyethyl)-5,7-dimethyl-1,3-benzothiazol-2-ylidene]benzamide
CID 40886331
4-[bis(2-cyanoethyl)sulfamoyl]-N-(5,7-dimethyl-3-propyl-1,3-benzothiazol-2-ylidene)benzamide
CID 41136784
3-butoxy-N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)benzamide
CID 43946292
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-methylbenzenesulfonamide
CID 40849522

Frequently Asked Questions

What is the IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide?
The IUPAC name of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide (CID 43947578) is N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide.
What is the SMILES notation for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide?
The canonical SMILES for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide is C#CCn1/c(=N/C(=O)c2ccc(S(=O)(=O)N(C)Cc3ccco3)cc2)sc2c(C)cc(C)cc21.
What is the InChIKey of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide?
The InChIKey is WCDHBDZCSUHXDB-QPLCGJKRSA-N. The full InChI is InChI=1S/C25H23N3O4S2/c1-5-12-28-22-15-17(2)14-18(3)23(22)33-25(28)26-24(29)19-8-10-21(11-9-19)34(30,31)27(4)16-20-7-6-13-32-20/h1,6-11,13-15H,12,16H2,2-4H3/b26-25-.
What are the key properties of N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide?
N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide has a molecular weight of 493.61 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,7-dimethyl-3-prop-2-ynyl-1,3-benzothiazol-2-ylidene)-4-[furan-2-ylmethyl(methyl)sulfamoyl]benzamide is sourced from PubChem (CID 43947578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).