(5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

C18H13F2NO4S2 — CID 24591911

IUPAC(5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OC(F)F)c(C(=O)CN2C(=O)S/C(=C\c3cccs3)C2=O)c1
InChIInChI=1S/C18H13F2NO4S2/c1-10-4-5-14(25-17(19)20)12(7-10)13(22)9-21-16(23)15(27-18(21)24)8-11-3-2-6-26-11/h2-8,17H,9H2,1H3/b15-8-
InChIKeyXEEPZZTUPWFWEB-NVNXTCNLSA-N
MW409.44 g/mol
LogP4.58
Rot. Bonds6

About (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione

(5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (PubChem CID 24591911) has the molecular formula C18H13F2NO4S2 and a molecular weight of 409.44 g/mol. Its IUPAC name is (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
PubChem CID24591911
Molecular FormulaC18H13F2NO4S2
Molecular Weight409.44 g/mol
Exact Mass409.03
IUPAC Name(5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
SMILESCc1ccc(OC(F)F)c(C(=O)CN2C(=O)S/C(=C\c3cccs3)C2=O)c1
InChIInChI=1S/C18H13F2NO4S2/c1-10-4-5-14(25-17(19)20)12(7-10)13(22)9-21-16(23)15(27-18(21)24)8-11-3-2-6-26-11/h2-8,17H,9H2,1H3/b15-8-
InChIKeyXEEPZZTUPWFWEB-NVNXTCNLSA-N
XLogP4.58
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 43018863
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-propylacetamide
CID 51143857
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-(2-methylphenyl)acetamide
CID 1232118
N-[1-(3,4-dimethylphenyl)ethyl]-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 46688711
(5Z)-3-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione
CID 42263045
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 24619270
4-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 4273185
4-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]butanoic acid
CID 2026565
2-[2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N,N-bis(prop-2-enyl)acetamide
CID 75853171
N-cyclopropyl-2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]acetamide
CID 42261514
2-[(5Z)-2,4-dioxo-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]-N-[2-(2-methylphenyl)ethyl]acetamide
CID 51177293
(5Z)-5-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-3-[2-(4-nitrophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 126348200

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione (CID 24591911) is (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is Cc1ccc(OC(F)F)c(C(=O)CN2C(=O)S/C(=C\c3cccs3)C2=O)c1.
What is the InChIKey of (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
The InChIKey is XEEPZZTUPWFWEB-NVNXTCNLSA-N. The full InChI is InChI=1S/C18H13F2NO4S2/c1-10-4-5-14(25-17(19)20)12(7-10)13(22)9-21-16(23)15(27-18(21)24)8-11-3-2-6-26-11/h2-8,17H,9H2,1H3/b15-8-.
What are the key properties of (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione?
(5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione has a molecular weight of 409.44 g/mol, XLogP of 4.58, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-[2-(difluoromethoxy)-5-methylphenyl]-2-oxoethyl]-5-(thiophen-2-ylmethylidene)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 24591911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).