(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide

C22H22N2O4S2 — CID 87722151

IUPAC(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
SMILESCCCS(=O)(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C22H22N2O4S2/c1-3-14-30(26,27)19-11-4-16(5-12-19)6-13-21(25)24-22-23-20(15-29-22)17-7-9-18(28-2)10-8-17/h4-13,15H,3,14H2,1-2H3,(H,23,24,25)/b13-6+
InChIKeyGCGBLUKHEHTLDG-AWNIVKPZSA-N
MW442.56 g/mol
LogP4.65
Rot. Bonds8

About (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide (PubChem CID 87722151) has the molecular formula C22H22N2O4S2 and a molecular weight of 442.56 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
PubChem CID87722151
Molecular FormulaC22H22N2O4S2
Molecular Weight442.56 g/mol
Exact Mass442.10
IUPAC Name(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
SMILESCCCS(=O)(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1
InChIInChI=1S/C22H22N2O4S2/c1-3-14-30(26,27)19-11-4-16(5-12-19)6-13-21(25)24-22-23-20(15-29-22)17-7-9-18(28-2)10-8-17/h4-13,15H,3,14H2,1-2H3,(H,23,24,25)/b13-6+
InChIKeyGCGBLUKHEHTLDG-AWNIVKPZSA-N
XLogP4.65
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 173145145
N-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
CID 173145043
(Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722246
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
(E)-3-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 57484961
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide
CID 76542037
3-(4-methoxyphenyl)-N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4564383
3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4138208
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071631
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide (CID 87722151) is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide is CCCS(=O)(=O)c1ccc(/C=C/C(=O)Nc2nc(-c3ccc(OC)cc3)cs2)cc1.
What is the InChIKey of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
The InChIKey is GCGBLUKHEHTLDG-AWNIVKPZSA-N. The full InChI is InChI=1S/C22H22N2O4S2/c1-3-14-30(26,27)19-11-4-16(5-12-19)6-13-21(25)24-22-23-20(15-29-22)17-7-9-18(28-2)10-8-17/h4-13,15H,3,14H2,1-2H3,(H,23,24,25)/b13-6+.
What are the key properties of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide?
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide has a molecular weight of 442.56 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide is sourced from PubChem (CID 87722151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).