(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

C18H13F2NO3S2 — CID 8848881

IUPAC(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OCc1csc(-c2ccsc2)n1
InChIInChI=1S/C18H13F2NO3S2/c19-18(20)24-15-4-1-12(2-5-15)3-6-16(22)23-9-14-11-26-17(21-14)13-7-8-25-10-13/h1-8,10-11,18H,9H2/b6-3+
InChIKeyDYJKCWBZFGBAKA-ZZXKWVIFSA-N
MW393.44 g/mol
LogP5.23
Rot. Bonds7

About (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate

(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (PubChem CID 8848881) has the molecular formula C18H13F2NO3S2 and a molecular weight of 393.44 g/mol. Its IUPAC name is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
PubChem CID8848881
Molecular FormulaC18H13F2NO3S2
Molecular Weight393.44 g/mol
Exact Mass393.03
IUPAC Name(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
SMILESO=C(/C=C/c1ccc(OC(F)F)cc1)OCc1csc(-c2ccsc2)n1
InChIInChI=1S/C18H13F2NO3S2/c19-18(20)24-15-4-1-12(2-5-15)3-6-16(22)23-9-14-11-26-17(21-14)13-7-8-25-10-13/h1-8,10-11,18H,9H2/b6-3+
InChIKeyDYJKCWBZFGBAKA-ZZXKWVIFSA-N
XLogP5.23
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.44
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-thiophen-3-yl-1,2,4-oxadiazol-5-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 8636716
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861532
(2-phenyl-1,3-thiazol-4-yl)methyl 3-phenylprop-2-enoate
CID 3675548
(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 7996537
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485707
[2-(furan-2-yl)-1,3-thiazol-4-yl]methyl (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 32738933
[2-(4-propan-2-ylphenyl)-1,3-thiazol-4-yl]methyl 4-(difluoromethoxy)benzoate
CID 7234387
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966259
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl (E)-3-thiophen-2-ylprop-2-enoate
CID 8653895
(3-methylquinoxalin-2-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate
CID 46793065
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793722
[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methyl 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24522758

Frequently Asked Questions

What is the IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate (CID 8848881) is (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is O=C(/C=C/c1ccc(OC(F)F)cc1)OCc1csc(-c2ccsc2)n1.
What is the InChIKey of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is DYJKCWBZFGBAKA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H13F2NO3S2/c19-18(20)24-15-4-1-12(2-5-15)3-6-16(22)23-9-14-11-26-17(21-14)13-7-8-25-10-13/h1-8,10-11,18H,9H2/b6-3+.
What are the key properties of (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate?
(2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 393.44 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-thiophen-3-yl-1,3-thiazol-4-yl)methyl (E)-3-[4-(difluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 8848881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).