(5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C20H21N5O2S2 — CID 2259717

IUPAC(5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-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\c1c(C)n[nH]c1C
InChIInChI=1S/C20H21N5O2S2/c1-6-9-25-18(26)17(29-20(25)21-16-11(2)22-23-12(16)3)19-24(4)14-10-13(27-5)7-8-15(14)28-19/h6-8,10H,1,9H2,2-5H3,(H,22,23)/b19-17-,21-20-
InChIKeyNEXJAIHNTHTMGR-KAXIZBKFSA-N
MW427.56 g/mol
LogP4.20
Rot. Bonds4

About (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

(5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 2259717) has the molecular formula C20H21N5O2S2 and a molecular weight of 427.56 g/mol. Its IUPAC name is (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-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-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID2259717
Molecular FormulaC20H21N5O2S2
Molecular Weight427.56 g/mol
Exact Mass427.11
IUPAC Name(5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-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\c1c(C)n[nH]c1C
InChIInChI=1S/C20H21N5O2S2/c1-6-9-25-18(26)17(29-20(25)21-16-11(2)22-23-12(16)3)19-24(4)14-10-13(27-5)7-8-15(14)28-19/h6-8,10H,1,9H2,2-5H3,(H,22,23)/b19-17-,21-20-
InChIKeyNEXJAIHNTHTMGR-KAXIZBKFSA-N
XLogP4.20
TPSA73.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.56
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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'}

Analyze (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-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-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 2259717) is (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-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-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-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-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-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\c1c(C)n[nH]c1C.
What is the InChIKey of (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is NEXJAIHNTHTMGR-KAXIZBKFSA-N. The full InChI is InChI=1S/C20H21N5O2S2/c1-6-9-25-18(26)17(29-20(25)21-16-11(2)22-23-12(16)3)19-24(4)14-10-13(27-5)7-8-15(14)28-19/h6-8,10H,1,9H2,2-5H3,(H,22,23)/b19-17-,21-20-.
What are the key properties of (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
(5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 427.56 g/mol, XLogP of 4.20, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(3,5-dimethyl-1H-pyrazol-4-yl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 2259717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).