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

C16H16N2O2S3 — CID 3115306

IUPAC(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S
InChIInChI=1S/C16H16N2O2S3/c1-4-8-18-14(19)13(23-16(18)21)15-17(5-2)11-9-10(20-3)6-7-12(11)22-15/h4,6-7,9H,1,5,8H2,2-3H3/b15-13-
InChIKeyWTKDJWOFDYOJFK-SQFISAMPSA-N
MW364.52 g/mol
LogP3.84
Rot. Bonds4

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

(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (PubChem CID 3115306) has the molecular formula C16H16N2O2S3 and a molecular weight of 364.52 g/mol. Its IUPAC name is (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
PubChem CID3115306
Molecular FormulaC16H16N2O2S3
Molecular Weight364.52 g/mol
Exact Mass364.04
IUPAC Name(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one
SMILESC=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S
InChIInChI=1S/C16H16N2O2S3/c1-4-8-18-14(19)13(23-16(18)21)15-17(5-2)11-9-10(20-3)6-7-12(11)22-15/h4,6-7,9H,1,5,8H2,2-3H3/b15-13-
InChIKeyWTKDJWOFDYOJFK-SQFISAMPSA-N
XLogP3.84
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.52
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The IUPAC name of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one (CID 3115306) is (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one.
What is the SMILES notation for (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The canonical SMILES for (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is C=CCN1C(=O)/C(=C2/Sc3ccc(OC)cc3N2CC)SC1=S.
What is the InChIKey of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
The InChIKey is WTKDJWOFDYOJFK-SQFISAMPSA-N. The full InChI is InChI=1S/C16H16N2O2S3/c1-4-8-18-14(19)13(23-16(18)21)15-17(5-2)11-9-10(20-3)6-7-12(11)22-15/h4,6-7,9H,1,5,8H2,2-3H3/b15-13-.
What are the key properties of (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one?
(5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one has a molecular weight of 364.52 g/mol, XLogP of 3.84, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-(3-ethyl-5-methoxy-1,3-benzothiazol-2-ylidene)-3-prop-2-enyl-2-sulfanylidene-1,3-thiazolidin-4-one is sourced from PubChem (CID 3115306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).