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

C24H26ClN3OS2 — CID 6035533

IUPAC(5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)cc1C
InChIInChI=1S/C24H26ClN3OS2/c1-5-7-12-28-22(29)21(31-24(28)26-18-10-8-15(3)13-16(18)4)23-27(6-2)19-14-17(25)9-11-20(19)30-23/h8-11,13-14H,5-7,12H2,1-4H3/b23-21-,26-24-
InChIKeyKQHVDGJRZNKMGJ-NPGCFZLRSA-N
MW472.08 g/mol
LogP7.12
Rot. Bonds5

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

(5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 6035533) has the molecular formula C24H26ClN3OS2 and a molecular weight of 472.08 g/mol. Its IUPAC name is (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
PubChem CID6035533
Molecular FormulaC24H26ClN3OS2
Molecular Weight472.08 g/mol
Exact Mass471.12
IUPAC Name(5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one
SMILESCCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)cc1C
InChIInChI=1S/C24H26ClN3OS2/c1-5-7-12-28-22(29)21(31-24(28)26-18-10-8-15(3)13-16(18)4)23-27(6-2)19-14-17(25)9-11-20(19)30-23/h8-11,13-14H,5-7,12H2,1-4H3/b23-21-,26-24-
InChIKeyKQHVDGJRZNKMGJ-NPGCFZLRSA-N
XLogP7.12
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.08
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one (CID 6035533) is (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is CCCCN1C(=O)/C(=C2/Sc3ccc(Cl)cc3N2CC)S/C1=N\c1ccc(C)cc1C.
What is the InChIKey of (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is KQHVDGJRZNKMGJ-NPGCFZLRSA-N. The full InChI is InChI=1S/C24H26ClN3OS2/c1-5-7-12-28-22(29)21(31-24(28)26-18-10-8-15(3)13-16(18)4)23-27(6-2)19-14-17(25)9-11-20(19)30-23/h8-11,13-14H,5-7,12H2,1-4H3/b23-21-,26-24-.
What are the key properties of (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 472.08 g/mol, XLogP of 7.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-butyl-5-(5-chloro-3-ethyl-1,3-benzothiazol-2-ylidene)-2-(2,4-dimethylphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 6035533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).