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

C25H21N3O2S2 — CID 3093946

IUPAC(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2
InChIInChI=1S/C25H21N3O2S2/c1-27-20-15-19(30-2)13-14-21(20)31-24(27)22-23(29)28(18-11-7-4-8-12-18)25(32-22)26-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3/b24-22-,26-25-
InChIKeyFMRWNWMVQMDQIC-SLJQUXCSSA-N
MW459.60 g/mol
LogP5.74
Rot. Bonds4

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

(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (PubChem CID 3093946) has the molecular formula C25H21N3O2S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
PubChem CID3093946
Molecular FormulaC25H21N3O2S2
Molecular Weight459.60 g/mol
Exact Mass459.11
IUPAC Name(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one
SMILESCOc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2
InChIInChI=1S/C25H21N3O2S2/c1-27-20-15-19(30-2)13-14-21(20)31-24(27)22-23(29)28(18-11-7-4-8-12-18)25(32-22)26-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3/b24-22-,26-25-
InChIKeyFMRWNWMVQMDQIC-SLJQUXCSSA-N
XLogP5.74
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.60
LogP ≤ 55.74
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)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one (CID 3093946) is (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is COc1ccc2c(c1)N(C)/C(=C1/S/C(=N\Cc3ccccc3)N(c3ccccc3)C1=O)S2.
What is the InChIKey of (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
The InChIKey is FMRWNWMVQMDQIC-SLJQUXCSSA-N. The full InChI is InChI=1S/C25H21N3O2S2/c1-27-20-15-19(30-2)13-14-21(20)31-24(27)22-23(29)28(18-11-7-4-8-12-18)25(32-22)26-16-17-9-5-3-6-10-17/h3-15H,16H2,1-2H3/b24-22-,26-25-.
What are the key properties of (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one?
(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one has a molecular weight of 459.60 g/mol, XLogP of 5.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-phenyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3093946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).