(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one

C18H14O4S — CID 6449202

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCO3)CS2
InChIInChI=1S/C18H14O4S/c1-20-13-3-5-17-14(8-13)18(19)12(9-23-17)6-11-2-4-15-16(7-11)22-10-21-15/h2-8H,9-10H2,1H3/b12-6+
InChIKeyQFBKJAKGMWLZTC-WUXMJOGZSA-N
MW326.37 g/mol
LogP3.80
Rot. Bonds2

About (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one (PubChem CID 6449202) has the molecular formula C18H14O4S and a molecular weight of 326.37 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one
PubChem CID6449202
Molecular FormulaC18H14O4S
Molecular Weight326.37 g/mol
Exact Mass326.06
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one
SMILESCOc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCO3)CS2
InChIInChI=1S/C18H14O4S/c1-20-13-3-5-17-14(8-13)18(19)12(9-23-17)6-11-2-4-15-16(7-11)22-10-21-15/h2-8H,9-10H2,1H3/b12-6+
InChIKeyQFBKJAKGMWLZTC-WUXMJOGZSA-N
XLogP3.80
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one with MolForge

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

Launch Full Analysis

Related Compounds

2,3-Dihydro-6,7-dimethoxy-4h-1-benzothiopyran-4-one
CID 849531
2-Methoxythioxanthone
CID 617984
2-[(1,3-Benzodioxol-5-ylmethyl)thio]benzoic acid
CID 779296
1,2-dimethoxy-9H-thioxanthen-9-one
CID 4600956
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449197
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-((4-hydroxy-3-methoxyphenyl)methylene)-, (Z)-
CID 6449198
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1,3-benzodioxol-5-ylmethylene)-, (Z)-
CID 6449199
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-methoxy-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 6449201
4H-1-Benzothiopyran-4-one, 2,3-dihydro-3-(1,3-benzodioxol-5-ylmethylene)-6-chloro-, (Z)-
CID 6449206
6,7-dimethoxy-2-methyl-2,3-dihydro-4H-thiochromen-4-one
CID 4165166
Mao-B-IN-14
CID 45906922
(E)-3-(1,3-benzodioxol-4-yl)-1-(4-methylsulfonylphenyl)prop-2-en-1-one
CID 127034301

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one (CID 6449202) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one is COc1ccc2c(c1)C(=O)/C(=C/c1ccc3c(c1)OCO3)CS2.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one?
The InChIKey is QFBKJAKGMWLZTC-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H14O4S/c1-20-13-3-5-17-14(8-13)18(19)12(9-23-17)6-11-2-4-15-16(7-11)22-10-21-15/h2-8H,9-10H2,1H3/b12-6+.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one has a molecular weight of 326.37 g/mol, XLogP of 3.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-methoxythiochromen-4-one is sourced from PubChem (CID 6449202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).