(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C18H13ClFNO4S — CID 18840780

IUPAC(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C18H13ClFNO4S/c1-24-14-6-3-10(7-15(14)25-2)8-16-17(22)21(18(23)26-16)11-4-5-13(20)12(19)9-11/h3-9H,1-2H3/b16-8-
InChIKeyBVRLHOBLDPQZCV-PXNMLYILSA-N
MW393.82 g/mol
LogP4.74
Rot. Bonds4

About (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 18840780) has the molecular formula C18H13ClFNO4S and a molecular weight of 393.82 g/mol. Its IUPAC name is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID18840780
Molecular FormulaC18H13ClFNO4S
Molecular Weight393.82 g/mol
Exact Mass393.02
IUPAC Name(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCOc1ccc(/C=C2\SC(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1OC
InChIInChI=1S/C18H13ClFNO4S/c1-24-14-6-3-10(7-15(14)25-2)8-16-17(22)21(18(23)26-16)11-4-5-13(20)12(19)9-11/h3-9H,1-2H3/b16-8-
InChIKeyBVRLHOBLDPQZCV-PXNMLYILSA-N
XLogP4.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.82
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(4-chlorophenyl)-5-[(3-methoxy-4-methylphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126331129
3-(4-chlorophenyl)-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2902485
5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 1357254
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-3-(4-methylphenyl)-1,3-thiazolidine-2,4-dione
CID 2258657
(5E)-3-(3-chlorophenyl)-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 50870996
(5E)-3-(3-chloro-4-fluorophenyl)-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-4-one
CID 2021205
(5E)-3-(3-chlorophenyl)-5-[[4-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126206069
(5Z)-3-(3,4-dichlorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-2-imino-1,3-thiazolidin-4-one
CID 16633611
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 124653534
ethyl 2-[4-[(Z)-[3-(4-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 1231666
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2910899
2-[4-[(Z)-[3-(3-chlorophenyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 1231608

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 18840780) is (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is COc1ccc(/C=C2\SC(=O)N(c3ccc(F)c(Cl)c3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BVRLHOBLDPQZCV-PXNMLYILSA-N. The full InChI is InChI=1S/C18H13ClFNO4S/c1-24-14-6-3-10(7-15(14)25-2)8-16-17(22)21(18(23)26-16)11-4-5-13(20)12(19)9-11/h3-9H,1-2H3/b16-8-.
What are the key properties of (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 393.82 g/mol, XLogP of 4.74, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-(3-chloro-4-fluorophenyl)-5-[(3,4-dimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 18840780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).