(5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one

C22H23N3O2S4 — CID 6128977

IUPAC(5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one
SMILESC=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\SN(CCCC)C(=S)C1=O
InChIInChI=1S/C22H23N3O2S4/c1-4-7-13-25-20(28)16(26)17(31-25)21-24(12-5-2)19(27)18(30-21)22-23(6-3)14-10-8-9-11-15(14)29-22/h5,8-11H,2,4,6-7,12-13H2,1,3H3/b21-17-,22-18-
InChIKeyZSDPFKDLDFJCBF-SVJWQLCWSA-N
MW489.71 g/mol
LogP3.56
Rot. Bonds6

About (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one

(5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one (PubChem CID 6128977) has the molecular formula C22H23N3O2S4 and a molecular weight of 489.71 g/mol. Its IUPAC name is (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one
PubChem CID6128977
Molecular FormulaC22H23N3O2S4
Molecular Weight489.71 g/mol
Exact Mass489.07
IUPAC Name(5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one
SMILESC=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\SN(CCCC)C(=S)C1=O
InChIInChI=1S/C22H23N3O2S4/c1-4-7-13-25-20(28)16(26)17(31-25)21-24(12-5-2)19(27)18(30-21)22-23(6-3)14-10-8-9-11-15(14)29-22/h5,8-11H,2,4,6-7,12-13H2,1,3H3/b21-17-,22-18-
InChIKeyZSDPFKDLDFJCBF-SVJWQLCWSA-N
XLogP3.56
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.71
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one?
The IUPAC name of (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one (CID 6128977) is (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one.
What is the SMILES notation for (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one?
The canonical SMILES for (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one is C=CCn1c(=O)/c(=C2/Sc3ccccc3N2CC)s/c1=C1\SN(CCCC)C(=S)C1=O.
What is the InChIKey of (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one?
The InChIKey is ZSDPFKDLDFJCBF-SVJWQLCWSA-N. The full InChI is InChI=1S/C22H23N3O2S4/c1-4-7-13-25-20(28)16(26)17(31-25)21-24(12-5-2)19(27)18(30-21)22-23(6-3)14-10-8-9-11-15(14)29-22/h5,8-11H,2,4,6-7,12-13H2,1,3H3/b21-17-,22-18-.
What are the key properties of (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one?
(5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one has a molecular weight of 489.71 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-butyl-5-[(5Z)-5-(3-ethyl-1,3-benzothiazol-2-ylidene)-4-oxo-3-prop-2-enyl-1,3-thiazolidin-2-ylidene]-3-sulfanylidene-1,2-thiazolidin-4-one is sourced from PubChem (CID 6128977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).