3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C20H19N3O2S2 — CID 3453739

IUPAC3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H19N3O2S2/c1-4-23-18(24)17(19-22(2)15-7-5-6-8-16(15)26-19)27-20(23)21-13-9-11-14(25-3)12-10-13/h5-12H,4H2,1-3H3/b19-17?,21-20-
InChIKeyYQJYKJUZXUKQEQ-SAIDMTFYSA-N
MW397.53 g/mol
LogP4.69
Rot. Bonds3

About 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3453739) has the molecular formula C20H19N3O2S2 and a molecular weight of 397.53 g/mol. Its IUPAC name is 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID3453739
Molecular FormulaC20H19N3O2S2
Molecular Weight397.53 g/mol
Exact Mass397.09
IUPAC Name3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C20H19N3O2S2/c1-4-23-18(24)17(19-22(2)15-7-5-6-8-16(15)26-19)27-20(23)21-13-9-11-14(25-3)12-10-13/h5-12H,4H2,1-3H3/b19-17?,21-20-
InChIKeyYQJYKJUZXUKQEQ-SAIDMTFYSA-N
XLogP4.69
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.53
LogP ≤ 54.69
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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Related Compounds

3-butyl-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 3796111
(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3098321
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
CID 6128769
2-(3-chlorophenyl)imino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 5100154
(5E)-3-ethyl-2-(3-hydroxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 99901954
(5Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 3094700
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-quinolin-6-ylimino-1,3-thiazolidin-4-one
CID 3844778
3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-methylphenyl)imino-1,3-thiazolidin-4-one
CID 3846253
(5Z)-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-2-[(2-methyl-1,3-benzothiazol-5-yl)imino]-1,3-thiazolidin-4-one
CID 3093951
(5Z)-3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methylphenyl)imino-1,3-thiazolidin-4-one
CID 6128771
3-benzyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-[4-(2-phenylethenyl)phenyl]imino-1,3-thiazolidin-4-one
CID 3254037
4-[[3-benzyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-4-oxo-1,3-thiazolidin-2-ylidene]amino]benzoic acid
CID 87374375

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3453739) is 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)C(=C2Sc3ccccc3N2C)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is YQJYKJUZXUKQEQ-SAIDMTFYSA-N. The full InChI is InChI=1S/C20H19N3O2S2/c1-4-23-18(24)17(19-22(2)15-7-5-6-8-16(15)26-19)27-20(23)21-13-9-11-14(25-3)12-10-13/h5-12H,4H2,1-3H3/b19-17?,21-20-.
What are the key properties of 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 397.53 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-(4-methoxyphenyl)imino-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3453739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).