(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H19N3O2S2 — CID 3094696

IUPAC(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19N3O2S2/c1-4-12-24-19(25)18(28-21(24)22-14-8-6-5-7-9-14)20-23(2)16-13-15(26-3)10-11-17(16)27-20/h4-11,13H,1,12H2,2-3H3/b20-18-,22-21-
InChIKeyRKLPYAUTIVQHDN-QHQVFXOCSA-N
MW409.54 g/mol
LogP4.86
Rot. Bonds4

About (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3094696) has the molecular formula C21H19N3O2S2 and a molecular weight of 409.54 g/mol. Its IUPAC name is (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3094696
Molecular FormulaC21H19N3O2S2
Molecular Weight409.54 g/mol
Exact Mass409.09
IUPAC Name(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1
InChIInChI=1S/C21H19N3O2S2/c1-4-12-24-19(25)18(28-21(24)22-14-8-6-5-7-9-14)20-23(2)16-13-15(26-3)10-11-17(16)27-20/h4-11,13H,1,12H2,2-3H3/b20-18-,22-21-
InChIKeyRKLPYAUTIVQHDN-QHQVFXOCSA-N
XLogP4.86
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.54
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3094696) is (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccccc1.
What is the InChIKey of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is RKLPYAUTIVQHDN-QHQVFXOCSA-N. The full InChI is InChI=1S/C21H19N3O2S2/c1-4-12-24-19(25)18(28-21(24)22-14-8-6-5-7-9-14)20-23(2)16-13-15(26-3)10-11-17(16)27-20/h4-11,13H,1,12H2,2-3H3/b20-18-,22-21-.
What are the key properties of (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 409.54 g/mol, XLogP of 4.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3094696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).