(2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

C21H22N4O3S3 — CID 3093958

IUPAC(2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=O)/c(=C2/Sc3cc(OC)ccc3N2C)s/c1=C1\C(=O)N(CC)C(=S)N1C
InChIInChI=1S/C21H22N4O3S3/c1-6-10-25-18(27)16(20-22(3)13-9-8-12(28-5)11-14(13)30-20)31-19(25)15-17(26)24(7-2)21(29)23(15)4/h6,8-9,11H,1,7,10H2,2-5H3/b19-15+,20-16-
InChIKeyWOWYMCZAERUCHT-IBPVTIBFSA-N
MW474.63 g/mol
LogP1.60
Rot. Bonds4

About (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one

(2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (PubChem CID 3093958) has the molecular formula C21H22N4O3S3 and a molecular weight of 474.63 g/mol. Its IUPAC name is (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
PubChem CID3093958
Molecular FormulaC21H22N4O3S3
Molecular Weight474.63 g/mol
Exact Mass474.09
IUPAC Name(2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one
SMILESC=CCn1c(=O)/c(=C2/Sc3cc(OC)ccc3N2C)s/c1=C1\C(=O)N(CC)C(=S)N1C
InChIInChI=1S/C21H22N4O3S3/c1-6-10-25-18(27)16(20-22(3)13-9-8-12(28-5)11-14(13)30-20)31-19(25)15-17(26)24(7-2)21(29)23(15)4/h6,8-9,11H,1,7,10H2,2-5H3/b19-15+,20-16-
InChIKeyWOWYMCZAERUCHT-IBPVTIBFSA-N
XLogP1.60
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.63
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The IUPAC name of (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one (CID 3093958) is (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one.
What is the SMILES notation for (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The canonical SMILES for (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is C=CCn1c(=O)/c(=C2/Sc3cc(OC)ccc3N2C)s/c1=C1\C(=O)N(CC)C(=S)N1C.
What is the InChIKey of (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
The InChIKey is WOWYMCZAERUCHT-IBPVTIBFSA-N. The full InChI is InChI=1S/C21H22N4O3S3/c1-6-10-25-18(27)16(20-22(3)13-9-8-12(28-5)11-14(13)30-20)31-19(25)15-17(26)24(7-2)21(29)23(15)4/h6,8-9,11H,1,7,10H2,2-5H3/b19-15+,20-16-.
What are the key properties of (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one?
(2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one has a molecular weight of 474.63 g/mol, XLogP of 1.60, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,5Z)-2-(1-ethyl-3-methyl-5-oxo-2-sulfanylideneimidazolidin-4-ylidene)-5-(6-methoxy-3-methyl-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-1,3-thiazolidin-4-one is sourced from PubChem (CID 3093958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).