(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

C20H27N3O3S — CID 6974996

IUPAC(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC
InChIInChI=1S/C20H27N3O3S/c1-5-21-20-23(6-2)19(24)18(27-20)12-14-11-17(26-4)15(13-16(14)25-3)22-9-7-8-10-22/h11-13H,5-10H2,1-4H3/b18-12-,21-20+
InChIKeyZRPQOMJWXREVLG-UMWYYCSLSA-N
MW389.52 g/mol
LogP3.62
Rot. Bonds6

About (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one

(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (PubChem CID 6974996) has the molecular formula C20H27N3O3S and a molecular weight of 389.52 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
PubChem CID6974996
Molecular FormulaC20H27N3O3S
Molecular Weight389.52 g/mol
Exact Mass389.18
IUPAC Name(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one
SMILESCC/N=C1/S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC
InChIInChI=1S/C20H27N3O3S/c1-5-21-20-23(6-2)19(24)18(27-20)12-14-11-17(26-4)15(13-16(14)25-3)22-9-7-8-10-22/h11-13H,5-10H2,1-4H3/b18-12-,21-20+
InChIKeyZRPQOMJWXREVLG-UMWYYCSLSA-N
XLogP3.62
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one (CID 6974996) is (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is CC/N=C1/S/C(=C\c2cc(OC)c(N3CCCC3)cc2OC)C(=O)N1CC.
What is the InChIKey of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
The InChIKey is ZRPQOMJWXREVLG-UMWYYCSLSA-N. The full InChI is InChI=1S/C20H27N3O3S/c1-5-21-20-23(6-2)19(24)18(27-20)12-14-11-17(26-4)15(13-16(14)25-3)22-9-7-8-10-22/h11-13H,5-10H2,1-4H3/b18-12-,21-20+.
What are the key properties of (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one?
(5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one has a molecular weight of 389.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,5-dimethoxy-4-pyrrolidin-1-ylphenyl)methylidene]-3-ethyl-2-ethylimino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6974996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).