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

C21H21N3O3S2 — CID 2857464

IUPAC(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C21H21N3O3S2/c1-5-24-19(25)18(29-21(24)22-13-6-8-14(26-3)9-7-13)20-23(2)16-12-15(27-4)10-11-17(16)28-20/h6-12H,5H2,1-4H3/b20-18-,22-21-
InChIKeyQXTWBZLBQSGXCM-QHQVFXOCSA-N
MW427.55 g/mol
LogP4.70
Rot. Bonds4

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

(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (PubChem CID 2857464) has the molecular formula C21H21N3O3S2 and a molecular weight of 427.55 g/mol. Its IUPAC name is (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
PubChem CID2857464
Molecular FormulaC21H21N3O3S2
Molecular Weight427.55 g/mol
Exact Mass427.10
IUPAC Name(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one
SMILESCCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1
InChIInChI=1S/C21H21N3O3S2/c1-5-24-19(25)18(29-21(24)22-13-6-8-14(26-3)9-7-13)20-23(2)16-12-15(27-4)10-11-17(16)28-20/h6-12H,5H2,1-4H3/b20-18-,22-21-
InChIKeyQXTWBZLBQSGXCM-QHQVFXOCSA-N
XLogP4.70
TPSA54.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.55
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-Allyl-5-(3-ethyl-5-methoxy-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3115306
8-Methoxy-2H-benzo[4,5]thiazolo[3,2-a]pyrimidin-2-one
CID 712175
(5Z)-3-ethyl-2-(3-hydroxyphenyl)imino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-1,3-thiazolidin-4-one
CID 1718638
(5Z)-2-benzylimino-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 2254266
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(2-phenylphenyl)imino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3093700
2-Benzylimino-5-(5-methoxy-3-methyl-3H-benzothiazol-2-ylidene)-3-phenyl-thiazolidin-4-one
CID 3093946
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-4-one
CID 3094696
3-allyl-2-[(3-hydroxyphenyl)imino]-5-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-1,3-thiazolidin-4-one
CID 3098134
3-Butyl-5-(3-ethyl-5-methoxy-3H-benzothiazol-2-ylidene)-2-thioxo-thiazolidin-4-one
CID 3100672
(Z)-S-(2-((3-ethyl-6-methoxybenzo[d]thiazol-2(3H)-ylidene)amino)-2-oxoethyl) ethanethioate
CID 4169670
(5Z)-5-(5-methoxy-3-methyl-1,3-benzothiazol-2(3H)-ylidene)-3-methyl-2-thioxo-1,3-thiazolidin-4-one
CID 3141165
(Z)-3-((4-fluorophenyl)thio)-N-(7-(2-(methylthio)ethyl)-[1,3]dioxolo[4',5':4,5]benzo[1,2-d]thiazol-6(7H)-ylidene)propanamide
CID 41126102

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one (CID 2857464) is (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2C)S/C1=N\c1ccc(OC)cc1.
What is the InChIKey of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
The InChIKey is QXTWBZLBQSGXCM-QHQVFXOCSA-N. The full InChI is InChI=1S/C21H21N3O3S2/c1-5-24-19(25)18(29-21(24)22-13-6-8-14(26-3)9-7-13)20-23(2)16-12-15(27-4)10-11-17(16)28-20/h6-12H,5H2,1-4H3/b20-18-,22-21-.
What are the key properties of (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one?
(5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one has a molecular weight of 427.55 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-ethyl-5-(5-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-2-(4-methoxyphenyl)imino-1,3-thiazolidin-4-one is sourced from PubChem (CID 2857464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).