(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

C20H15ClFN3O3S — CID 1498941

IUPAC(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)ccc21
InChIInChI=1S/C20H15ClFN3O3S/c1-23-15-7-6-11(8-16(15)24(2)19(23)27)9-17-18(26)25(20(28)29-17)10-12-13(21)4-3-5-14(12)22/h3-9H,10H2,1-2H3/b17-9-
InChIKeyMZCFCZVAYFMRNP-MFOYZWKCSA-N
MW431.88 g/mol
LogP3.91
Rot. Bonds3

About (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 1498941) has the molecular formula C20H15ClFN3O3S and a molecular weight of 431.88 g/mol. Its IUPAC name is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID1498941
Molecular FormulaC20H15ClFN3O3S
Molecular Weight431.88 g/mol
Exact Mass431.05
IUPAC Name(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESCn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)ccc21
InChIInChI=1S/C20H15ClFN3O3S/c1-23-15-7-6-11(8-16(15)24(2)19(23)27)9-17-18(26)25(20(28)29-17)10-12-13(21)4-3-5-14(12)22/h3-9H,10H2,1-2H3/b17-9-
InChIKeyMZCFCZVAYFMRNP-MFOYZWKCSA-N
XLogP3.91
TPSA64.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 53.91
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-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498727
5-[(4-bromophenyl)methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 3353219
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 1499332
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-hydroxy-3,5-diiodophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4051444
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2-chloro-6-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 6020032
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-nitrophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1498692
(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668468
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-ethoxyphenyl]methylidene]-3-[(2-chloro-6-fluorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668467
3-[(2-chloro-6-fluorophenyl)methyl]-5-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 4092001
3-[(2-chloro-6-fluorophenyl)methyl]-5-[(5-methylfuran-2-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 5079096
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 124640604
(5E)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(2,2,4-trimethyl-1-propyl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-thiazolidine-2,4-dione
CID 50862213

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione (CID 1498941) is (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is Cn1c(=O)n(C)c2cc(/C=C3\SC(=O)N(Cc4c(F)cccc4Cl)C3=O)ccc21.
What is the InChIKey of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is MZCFCZVAYFMRNP-MFOYZWKCSA-N. The full InChI is InChI=1S/C20H15ClFN3O3S/c1-23-15-7-6-11(8-16(15)24(2)19(23)27)9-17-18(26)25(20(28)29-17)10-12-13(21)4-3-5-14(12)22/h3-9H,10H2,1-2H3/b17-9-.
What are the key properties of (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 431.88 g/mol, XLogP of 3.91, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[(2-chloro-6-fluorophenyl)methyl]-5-[(1,3-dimethyl-2-oxobenzimidazol-5-yl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 1498941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).