(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

C17H20ClNO4S — CID 126242918

IUPAC(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O
InChIInChI=1S/C17H20ClNO4S/c1-11(2)23-14-6-5-12(9-13(14)18)10-15-16(20)19(17(21)24-15)7-4-8-22-3/h5-6,9-11H,4,7-8H2,1-3H3/b15-10+
InChIKeyGYKHNASHOFZEFD-XNTDXEJSSA-N
MW369.87 g/mol
LogP4.20
Rot. Bonds7

About (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione

(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (PubChem CID 126242918) has the molecular formula C17H20ClNO4S and a molecular weight of 369.87 g/mol. Its IUPAC name is (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
PubChem CID126242918
Molecular FormulaC17H20ClNO4S
Molecular Weight369.87 g/mol
Exact Mass369.08
IUPAC Name(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
SMILESCOCCCN1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O
InChIInChI=1S/C17H20ClNO4S/c1-11(2)23-14-6-5-12(9-13(14)18)10-15-16(20)19(17(21)24-15)7-4-8-22-3/h5-6,9-11H,4,7-8H2,1-3H3/b15-10+
InChIKeyGYKHNASHOFZEFD-XNTDXEJSSA-N
XLogP4.20
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.87
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-chloro-4-[(E)-[3-(3-methoxypropyl)-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]phenoxy]methyl]benzoic acid
CID 126244008
(5E)-5-[[4-[(2R)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 1209611
(5E)-3-[(2S)-butan-2-yl]-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126017009
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-1,3-thiazolidine-2,4-dione
CID 126131078
(5E)-3-(2-methoxyethyl)-5-[(4-propan-2-yloxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126141968
(5E)-5-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126260610
(5E)-5-[(3-chloro-4-methoxyphenyl)methylidene]-3-ethyl-1,3-thiazolidine-2,4-dione
CID 126075298
(5E)-5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione
CID 126249425
3-(3-methoxypropyl)-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4215469
propan-2-yl 2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chlorophenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126104062
(5Z)-3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2177910
3-butyl-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2930084

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione (CID 126242918) is (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is COCCCN1C(=O)S/C(=C/c2ccc(OC(C)C)c(Cl)c2)C1=O.
What is the InChIKey of (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
The InChIKey is GYKHNASHOFZEFD-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H20ClNO4S/c1-11(2)23-14-6-5-12(9-13(14)18)10-15-16(20)19(17(21)24-15)7-4-8-22-3/h5-6,9-11H,4,7-8H2,1-3H3/b15-10+.
What are the key properties of (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione?
(5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione has a molecular weight of 369.87 g/mol, XLogP of 4.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3-chloro-4-propan-2-yloxyphenyl)methylidene]-3-(3-methoxypropyl)-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126242918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).