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

C14H13NO3S2 — CID 2182824

IUPAC(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C14H13NO3S2/c1-2-5-19-14-15-10(13(16)20-14)6-9-3-4-11-12(7-9)18-8-17-11/h3-4,6-7H,2,5,8H2,1H3/b10-6-
InChIKeyPNGQTXVIJWWKOS-POHAHGRESA-N
MW307.40 g/mol
LogP3.53
Rot. Bonds3

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

(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one (PubChem CID 2182824) has the molecular formula C14H13NO3S2 and a molecular weight of 307.40 g/mol. Its IUPAC name is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one.

Molecular Properties

Compound Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one
PubChem CID2182824
Molecular FormulaC14H13NO3S2
Molecular Weight307.40 g/mol
Exact Mass307.03
IUPAC Name(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one
SMILESCCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1
InChIInChI=1S/C14H13NO3S2/c1-2-5-19-14-15-10(13(16)20-14)6-9-3-4-11-12(7-9)18-8-17-11/h3-4,6-7H,2,5,8H2,1H3/b10-6-
InChIKeyPNGQTXVIJWWKOS-POHAHGRESA-N
XLogP3.53
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 53.53
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'}

Analyze (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one?
The IUPAC name of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one (CID 2182824) is (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one.
What is the SMILES notation for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one?
The canonical SMILES for (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one is CCCSC1=N/C(=C\c2ccc3c(c2)OCO3)C(=O)S1.
What is the InChIKey of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one?
The InChIKey is PNGQTXVIJWWKOS-POHAHGRESA-N. The full InChI is InChI=1S/C14H13NO3S2/c1-2-5-19-14-15-10(13(16)20-14)6-9-3-4-11-12(7-9)18-8-17-11/h3-4,6-7H,2,5,8H2,1H3/b10-6-.
What are the key properties of (4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one?
(4Z)-4-(1,3-benzodioxol-5-ylmethylidene)-2-propylsulfanyl-1,3-thiazol-5-one has a molecular weight of 307.40 g/mol, XLogP of 3.53, 3 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-propylsulfanyl-1,3-thiazol-5-one is sourced from PubChem (CID 2182824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).