(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

C17H18ClNO4S — CID 126063960

IUPAC(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(Cl)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C17H18ClNO4S/c1-5-6-23-15-12(18)7-11(8-13(15)22-4)9-14-16(20)19(10(2)3)17(21)24-14/h5,7-10H,1,6H2,2-4H3/b14-9-
InChIKeyKBYVRYJPFRNVLQ-ZROIWOOFSA-N
MW367.85 g/mol
LogP4.36
Rot. Bonds6

About (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione

(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (PubChem CID 126063960) has the molecular formula C17H18ClNO4S and a molecular weight of 367.85 g/mol. Its IUPAC name is (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
PubChem CID126063960
Molecular FormulaC17H18ClNO4S
Molecular Weight367.85 g/mol
Exact Mass367.06
IUPAC Name(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
SMILESC=CCOc1c(Cl)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OC
InChIInChI=1S/C17H18ClNO4S/c1-5-6-23-15-12(18)7-11(8-13(15)22-4)9-14-16(20)19(10(2)3)17(21)24-14/h5,7-10H,1,6H2,2-4H3/b14-9-
InChIKeyKBYVRYJPFRNVLQ-ZROIWOOFSA-N
XLogP4.36
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.85
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3,5-diiodo-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028265
(5E)-5-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-3-prop-2-enyl-1,3-thiazolidine-2,4-dione
CID 1210184
ethyl 2-[4-[(Z)-(3-butan-2-yl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-chloro-6-methoxyphenoxy]acetate
CID 22305064
(5E)-3-[(2R)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017854
(5E)-3-[(2S)-butan-2-yl]-5-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 126017856
(5Z)-5-[[3-bromo-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126062353
(5E)-5-[[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 126028330
methyl (2R)-2-[(5E)-5-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 1210462
5-[(3-iodo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione
CID 1235539
methyl (2S)-2-[(5E)-5-[[4-[(2S)-butan-2-yl]oxy-3-chloro-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126104775
methyl (2R)-2-[(5E)-5-[[3-chloro-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]propanoate
CID 126074627
(5Z)-3-butyl-5-[(3-chloro-5-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 126064664

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione (CID 126063960) is (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is C=CCOc1c(Cl)cc(/C=C2\SC(=O)N(C(C)C)C2=O)cc1OC.
What is the InChIKey of (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
The InChIKey is KBYVRYJPFRNVLQ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H18ClNO4S/c1-5-6-23-15-12(18)7-11(8-13(15)22-4)9-14-16(20)19(10(2)3)17(21)24-14/h5,7-10H,1,6H2,2-4H3/b14-9-.
What are the key properties of (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione?
(5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione has a molecular weight of 367.85 g/mol, XLogP of 4.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(3-chloro-5-methoxy-4-prop-2-enoxyphenyl)methylidene]-3-propan-2-yl-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 126063960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).