(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

C21H18F2N2O4S — CID 16594041

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3OC(F)F)n2)c(OC)c1
InChIInChI=1S/C21H18F2N2O4S/c1-27-14-8-9-15(18(11-14)28-2)16-12-30-21(24-16)25-19(26)10-7-13-5-3-4-6-17(13)29-20(22)23/h3-12,20H,1-2H3,(H,24,25,26)/b10-7+
InChIKeyDNFLRXNTAQYFPN-JXMROGBWSA-N
MW432.45 g/mol
LogP5.08
Rot. Bonds8

About (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (PubChem CID 16594041) has the molecular formula C21H18F2N2O4S and a molecular weight of 432.45 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
PubChem CID16594041
Molecular FormulaC21H18F2N2O4S
Molecular Weight432.45 g/mol
Exact Mass432.10
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
SMILESCOc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3OC(F)F)n2)c(OC)c1
InChIInChI=1S/C21H18F2N2O4S/c1-27-14-8-9-15(18(11-14)28-2)16-12-30-21(24-16)25-19(26)10-7-13-5-3-4-6-17(13)29-20(22)23/h3-12,20H,1-2H3,(H,24,25,26)/b10-7+
InChIKeyDNFLRXNTAQYFPN-JXMROGBWSA-N
XLogP5.08
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.45
LogP ≤ 55.08
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

(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 43040220
(E)-3-[2-(difluoromethoxy)phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 46689077
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-methylbut-2-enamide
CID 30659809
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(2-methoxy-5-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 55415620
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4142769
(E)-N-[4-[5-(acetamidomethyl)thiophen-2-yl]-1,3-thiazol-2-yl]-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 16600602
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)prop-2-enamide
CID 4138405
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-(3-fluorophenyl)prop-2-enamide
CID 4815640
(E)-N-[4-(2,4-difluorophenyl)-1,3-thiazol-2-yl]-3-(4-methoxyphenyl)prop-2-enamide
CID 1011282
(E)-3-(2,4-dimethoxyphenyl)-N-[4-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,3-thiazol-2-yl]prop-2-enamide
CID 19227109
(E)-3-[4-(3-fluorophenyl)-2-methoxyphenyl]-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 87722717
N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]-3-phenoxybenzamide
CID 2334070

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide (CID 16594041) is (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is COc1ccc(-c2csc(NC(=O)/C=C/c3ccccc3OC(F)F)n2)c(OC)c1.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
The InChIKey is DNFLRXNTAQYFPN-JXMROGBWSA-N. The full InChI is InChI=1S/C21H18F2N2O4S/c1-27-14-8-9-15(18(11-14)28-2)16-12-30-21(24-16)25-19(26)10-7-13-5-3-4-6-17(13)29-20(22)23/h3-12,20H,1-2H3,(H,24,25,26)/b10-7+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide has a molecular weight of 432.45 g/mol, XLogP of 5.08, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-[4-(2,4-dimethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide is sourced from PubChem (CID 16594041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).