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

C27H21F3N2O2S2 — CID 87722121

IUPAC(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(SCc4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIInChI=1S/C27H21F3N2O2S2/c1-34-22-11-7-20(8-12-22)24-17-36-26(31-24)32-25(33)15-6-18-4-13-23(14-5-18)35-16-19-2-9-21(10-3-19)27(28,29)30/h2-15,17H,16H2,1H3,(H,31,32,33)/b15-6+
InChIKeyWZUJZLVIKGCOCI-GIDUJCDVSA-N
MW526.61 g/mol
LogP7.78
Rot. Bonds8

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

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide (PubChem CID 87722121) has the molecular formula C27H21F3N2O2S2 and a molecular weight of 526.61 g/mol. Its IUPAC name is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide
PubChem CID87722121
Molecular FormulaC27H21F3N2O2S2
Molecular Weight526.61 g/mol
Exact Mass526.10
IUPAC Name(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)/C=C/c3ccc(SCc4ccc(C(F)(F)F)cc4)cc3)n2)cc1
InChIInChI=1S/C27H21F3N2O2S2/c1-34-22-11-7-20(8-12-22)24-17-36-26(31-24)32-25(33)15-6-18-4-13-23(14-5-18)35-16-19-2-9-21(10-3-19)27(28,29)30/h2-15,17H,16H2,1H3,(H,31,32,33)/b15-6+
InChIKeyWZUJZLVIKGCOCI-GIDUJCDVSA-N
XLogP7.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.61
LogP ≤ 57.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(thiophen-2-ylmethylsulfanyl)phenyl]prop-2-enamide
CID 87722642
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[(4-methylsulfanylphenyl)methoxy]phenyl]prop-2-enamide
CID 87722661
3-(4-methoxyphenyl)-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2790166
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide
CID 76542037
(E)-3-[4-(2,2-difluoroethoxy)phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 57484961
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
(Z)-3-(4-bromophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722892
(Z)-3-[4-[(4-methoxyphenyl)methylsulfonyl]phenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722246
N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]-3-(4-methylphenyl)prop-2-enamide
CID 4259251
(E)-N-[4-(3-fluoro-4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 8511397
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-(4-propylsulfonylphenyl)prop-2-enamide
CID 87722151
3-(4-chlorophenyl)-N-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5139466

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide (CID 87722121) is (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide is COc1ccc(-c2csc(NC(=O)/C=C/c3ccc(SCc4ccc(C(F)(F)F)cc4)cc3)n2)cc1.
What is the InChIKey of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide?
The InChIKey is WZUJZLVIKGCOCI-GIDUJCDVSA-N. The full InChI is InChI=1S/C27H21F3N2O2S2/c1-34-22-11-7-20(8-12-22)24-17-36-26(31-24)32-25(33)15-6-18-4-13-23(14-5-18)35-16-19-2-9-21(10-3-19)27(28,29)30/h2-15,17H,16H2,1H3,(H,31,32,33)/b15-6+.
What are the key properties of (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide?
(E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide has a molecular weight of 526.61 g/mol, XLogP of 7.78, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]phenyl]prop-2-enamide is sourced from PubChem (CID 87722121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).