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

C22H21N3O2S2 — CID 2254266

IUPAC(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\Cc1ccccc1
InChIInChI=1S/C22H21N3O2S2/c1-4-12-25-20(26)19(29-22(25)23-14-15-8-6-5-7-9-15)21-24(2)17-13-16(27-3)10-11-18(17)28-21/h4-11,13H,1,12,14H2,2-3H3/b21-19-,23-22-
InChIKeyHRDPRTLZKJAGFY-BEIQUOEZSA-N
MW423.56 g/mol
LogP4.72
Rot. Bonds5

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

(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 2254266) has the molecular formula C22H21N3O2S2 and a molecular weight of 423.56 g/mol. Its IUPAC name is (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID2254266
Molecular FormulaC22H21N3O2S2
Molecular Weight423.56 g/mol
Exact Mass423.11
IUPAC Name(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\Cc1ccccc1
InChIInChI=1S/C22H21N3O2S2/c1-4-12-25-20(26)19(29-22(25)23-14-15-8-6-5-7-9-15)21-24(2)17-13-16(27-3)10-11-18(17)28-21/h4-11,13H,1,12,14H2,2-3H3/b21-19-,23-22-
InChIKeyHRDPRTLZKJAGFY-BEIQUOEZSA-N
XLogP4.72
TPSA45.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 54.72
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)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 2254266) is (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-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-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\Cc1ccccc1.
What is the InChIKey of (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is HRDPRTLZKJAGFY-BEIQUOEZSA-N. The full InChI is InChI=1S/C22H21N3O2S2/c1-4-12-25-20(26)19(29-22(25)23-14-15-8-6-5-7-9-15)21-24(2)17-13-16(27-3)10-11-18(17)28-21/h4-11,13H,1,12,14H2,2-3H3/b21-19-,23-22-.
What are the key properties of (5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 423.56 g/mol, XLogP of 4.72, 5 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-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2254266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).