(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one

C13H11NO3S2 — CID 2277833

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C13H11NO3S2/c1-2-18-13-14-9(12(15)19-13)5-8-3-4-10-11(6-8)17-7-16-10/h3-6H,2,7H2,1H3/b9-5-
InChIKeyYEXMVQCKWPWRLK-UITAMQMPSA-N
MW293.37 g/mol
LogP3.14
Rot. Bonds2

About (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one (PubChem CID 2277833) has the molecular formula C13H11NO3S2 and a molecular weight of 293.37 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one
PubChem CID2277833
Molecular FormulaC13H11NO3S2
Molecular Weight293.37 g/mol
Exact Mass293.02
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one
SMILESCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C13H11NO3S2/c1-2-18-13-14-9(12(15)19-13)5-8-3-4-10-11(6-8)17-7-16-10/h3-6H,2,7H2,1H3/b9-5-
InChIKeyYEXMVQCKWPWRLK-UITAMQMPSA-N
XLogP3.14
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one (CID 2277833) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one is CCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one?
The InChIKey is YEXMVQCKWPWRLK-UITAMQMPSA-N. The full InChI is InChI=1S/C13H11NO3S2/c1-2-18-13-14-9(12(15)19-13)5-8-3-4-10-11(6-8)17-7-16-10/h3-6H,2,7H2,1H3/b9-5-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one has a molecular weight of 293.37 g/mol, XLogP of 3.14, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-ethylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2277833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).