N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C21H21N3O6S2 — CID 4122055

IUPACN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O6S2/c1-28-17-12-14(13-18(29-2)20(17)30-3)4-9-19(25)23-15-5-7-16(8-6-15)32(26,27)24-21-22-10-11-31-21/h4-13H,1-3H3,(H,22,24)(H,23,25)
InChIKeyTUHPSXARLCXRPT-UHFFFAOYSA-N
MW475.55 g/mol
LogP3.62
Rot. Bonds9

About N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 4122055) has the molecular formula C21H21N3O6S2 and a molecular weight of 475.55 g/mol. Its IUPAC name is N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID4122055
Molecular FormulaC21H21N3O6S2
Molecular Weight475.55 g/mol
Exact Mass475.09
IUPAC NameN-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC
InChIInChI=1S/C21H21N3O6S2/c1-28-17-12-14(13-18(29-2)20(17)30-3)4-9-19(25)23-15-5-7-16(8-6-15)32(26,27)24-21-22-10-11-31-21/h4-13H,1-3H3,(H,22,24)(H,23,25)
InChIKeyTUHPSXARLCXRPT-UHFFFAOYSA-N
XLogP3.62
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.55
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1189511
(E)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6058527
3-(2-methoxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 1182198
3-(3-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530821
(E)-3-(3,4-dihydroxyphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 22918896
(E)-N-[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26657138
3-(2-methylphenyl)-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530822
(E)-N-pyridin-4-yl-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 807639
(E)-3-(3,4,5-trimethoxyphenyl)-N-[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359711
(E)-N-(4-acetamidophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 6212261
(E)-N-[4-(dimethylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 8917840
3-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]prop-2-enamide
CID 72530804

Frequently Asked Questions

What is the IUPAC name of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 4122055) is N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(S(=O)(=O)Nc3nccs3)cc2)cc(OC)c1OC.
What is the InChIKey of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is TUHPSXARLCXRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6S2/c1-28-17-12-14(13-18(29-2)20(17)30-3)4-9-19(25)23-15-5-7-16(8-6-15)32(26,27)24-21-22-10-11-31-21/h4-13H,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 475.55 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4122055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).