(5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C25H29N3O2S2 — CID 6156866

IUPAC(5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)cc1C
InChIInChI=1S/C25H29N3O2S2/c1-6-8-13-28-23(29)22(32-25(28)26-19-11-9-16(3)14-17(19)4)24-27(7-2)20-15-18(30-5)10-12-21(20)31-24/h9-12,14-15H,6-8,13H2,1-5H3/b24-22-,26-25-
InChIKeyMIUBNCUAGOAVJB-SLJQUXCSSA-N
MW467.66 g/mol
LogP6.48
Rot. Bonds6

About (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

(5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 6156866) has the molecular formula C25H29N3O2S2 and a molecular weight of 467.66 g/mol. Its IUPAC name is (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID6156866
Molecular FormulaC25H29N3O2S2
Molecular Weight467.66 g/mol
Exact Mass467.17
IUPAC Name(5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)cc1C
InChIInChI=1S/C25H29N3O2S2/c1-6-8-13-28-23(29)22(32-25(28)26-19-11-9-16(3)14-17(19)4)24-27(7-2)20-15-18(30-5)10-12-21(20)31-24/h9-12,14-15H,6-8,13H2,1-5H3/b24-22-,26-25-
InChIKeyMIUBNCUAGOAVJB-SLJQUXCSSA-N
XLogP6.48
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.66
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 6156866) is (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)S/C1=N\c1ccc(C)cc1C.
What is the InChIKey of (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is MIUBNCUAGOAVJB-SLJQUXCSSA-N. The full InChI is InChI=1S/C25H29N3O2S2/c1-6-8-13-28-23(29)22(32-25(28)26-19-11-9-16(3)14-17(19)4)24-27(7-2)20-15-18(30-5)10-12-21(20)31-24/h9-12,14-15H,6-8,13H2,1-5H3/b24-22-,26-25-.
What are the key properties of (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 467.66 g/mol, XLogP of 6.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-2-(2,4-dimethylphenyl)imino-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 6156866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).