3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

C13H11Cl2NO3S — CID 163286067

IUPAC3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Cl)cc2)C(=O)N1CC(O)CCl
InChIInChI=1S/C13H11Cl2NO3S/c14-6-10(17)7-16-12(18)11(20-13(16)19)5-8-1-3-9(15)4-2-8/h1-5,10,17H,6-7H2
InChIKeyZOBMSFYMNMEFRN-UHFFFAOYSA-N
MW332.21 g/mol
LogP2.98
Rot. Bonds4

About 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione

3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 163286067) has the molecular formula C13H11Cl2NO3S and a molecular weight of 332.21 g/mol. Its IUPAC name is 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID163286067
Molecular FormulaC13H11Cl2NO3S
Molecular Weight332.21 g/mol
Exact Mass330.98
IUPAC Name3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESO=C1SC(=Cc2ccc(Cl)cc2)C(=O)N1CC(O)CCl
InChIInChI=1S/C13H11Cl2NO3S/c14-6-10(17)7-16-12(18)11(20-13(16)19)5-8-1-3-9(15)4-2-8/h1-5,10,17H,6-7H2
InChIKeyZOBMSFYMNMEFRN-UHFFFAOYSA-N
XLogP2.98
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5Z)-3-[(2S)-3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 2256691
3-[3-(3,6-dichlorocarbazol-9-yl)-2-hydroxypropyl]-5-[(4-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2860646
(5Z)-5-[[4-(4-chlorophenyl)phenyl]methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 88888294
3-butyl-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2929513
(5E)-5-[(4-chlorophenyl)methylidene]-3-[(4-iodophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124668114
N-[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylpropanamide
CID 26186691
(5Z)-5-benzylidene-3-[(4-chlorophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2173083
(5Z)-3-[2-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethyl]-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 142772758
(5Z)-3-[2-(4-chlorophenyl)-2-oxoethyl]-5-[(4-fluorophenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 1333414
(5Z)-5-[(4-chlorophenyl)methylidene]-3-[2-(4-fluorophenyl)-2-oxoethyl]-1,3-thiazolidine-2,4-dione
CID 20841128
2-[[2-[(5Z)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetyl]amino]propanoic acid
CID 16632397
N-[2-[(5E)-5-[(4-chlorophenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-2-methylbutanamide
CID 51330539

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 163286067) is 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is O=C1SC(=Cc2ccc(Cl)cc2)C(=O)N1CC(O)CCl.
What is the InChIKey of 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is ZOBMSFYMNMEFRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO3S/c14-6-10(17)7-16-12(18)11(20-13(16)19)5-8-1-3-9(15)4-2-8/h1-5,10,17H,6-7H2.
What are the key properties of 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione?
3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 332.21 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-hydroxypropyl)-5-[(4-chlorophenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 163286067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).