(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

C21H17NO4S — CID 2195740

IUPAC(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H17NO4S/c1-3-11-26-17-10-9-16(12-18(17)25-2)13-19-20(23)22(21(24)27-19)14-15-7-5-4-6-8-15/h1,4-10,12-13H,11,14H2,2H3/b19-13-
InChIKeyBZSPDOJAGWEDDU-UYRXBGFRSA-N
MW379.44 g/mol
LogP3.94
Rot. Bonds6

About (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 2195740) has the molecular formula C21H17NO4S and a molecular weight of 379.44 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID2195740
Molecular FormulaC21H17NO4S
Molecular Weight379.44 g/mol
Exact Mass379.09
IUPAC Name(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
SMILESC#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC
InChIInChI=1S/C21H17NO4S/c1-3-11-26-17-10-9-16(12-18(17)25-2)13-19-20(23)22(21(24)27-19)14-15-7-5-4-6-8-15/h1,4-10,12-13H,11,14H2,2H3/b19-13-
InChIKeyBZSPDOJAGWEDDU-UYRXBGFRSA-N
XLogP3.94
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.94
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-(3-phenylpropyl)-1,3-thiazolidine-2,4-dione
CID 126133888
2-[4-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]-2-methoxyphenoxy]acetic acid
CID 4004984
(5E)-3-benzyl-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124644362
5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-prop-2-ynyl-1,3-thiazolidine-2,4-dione
CID 3481793
(5E)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1,3-thiazolidine-2,4-dione
CID 11840398
5-[(3-ethoxy-4-prop-2-ynoxyphenyl)methylidene]-3-[(3-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 2914169
(5Z)-5-[(3-methoxy-4-phenylmethoxyphenyl)methylidene]-3-(naphthalen-2-ylmethyl)-1,3-thiazolidine-2,4-dione
CID 6263293
(5E)-3-benzyl-5-[[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 124662890
3-(3-chlorophenyl)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 2910899
(5Z)-5-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-(2-phenylethyl)-1,3-thiazolidine-2,4-dione
CID 126014820
3-[(4-chlorophenyl)methyl]-5-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione
CID 4182607
butyl 2-[(5Z)-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetate
CID 126214146

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione (CID 2195740) is (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is C#CCOc1ccc(/C=C2\SC(=O)N(Cc3ccccc3)C2=O)cc1OC.
What is the InChIKey of (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is BZSPDOJAGWEDDU-UYRXBGFRSA-N. The full InChI is InChI=1S/C21H17NO4S/c1-3-11-26-17-10-9-16(12-18(17)25-2)13-19-20(23)22(21(24)27-19)14-15-7-5-4-6-8-15/h1,4-10,12-13H,11,14H2,2H3/b19-13-.
What are the key properties of (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione?
(5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 379.44 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 2195740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).