(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one

C20H19N3OS2 — CID 3093947

IUPAC(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\Cc1ccccc1
InChIInChI=1S/C20H19N3OS2/c1-3-23-18(24)17(19-22(2)15-11-7-8-12-16(15)25-19)26-20(23)21-13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3/b19-17-,21-20-
InChIKeyNXSQJBOZAFYGJE-KAXIZBKFSA-N
MW381.53 g/mol
LogP4.55
Rot. Bonds3

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

(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (PubChem CID 3093947) has the molecular formula C20H19N3OS2 and a molecular weight of 381.53 g/mol. Its IUPAC name is (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
PubChem CID3093947
Molecular FormulaC20H19N3OS2
Molecular Weight381.53 g/mol
Exact Mass381.10
IUPAC Name(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\Cc1ccccc1
InChIInChI=1S/C20H19N3OS2/c1-3-23-18(24)17(19-22(2)15-11-7-8-12-16(15)25-19)26-20(23)21-13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3/b19-17-,21-20-
InChIKeyNXSQJBOZAFYGJE-KAXIZBKFSA-N
XLogP4.55
TPSA35.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.53
LogP ≤ 54.55
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)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one (CID 3093947) is (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccccc3N2C)S/C1=N\Cc1ccccc1.
What is the InChIKey of (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
The InChIKey is NXSQJBOZAFYGJE-KAXIZBKFSA-N. The full InChI is InChI=1S/C20H19N3OS2/c1-3-23-18(24)17(19-22(2)15-11-7-8-12-16(15)25-19)26-20(23)21-13-14-9-5-4-6-10-14/h4-12H,3,13H2,1-2H3/b19-17-,21-20-.
What are the key properties of (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one?
(5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one has a molecular weight of 381.53 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-benzylimino-3-ethyl-5-(3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one is sourced from PubChem (CID 3093947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).