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

C17H11ClO3S — CID 6449206

IUPAC(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CSc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClO3S/c18-12-2-4-16-13(7-12)17(19)11(8-22-16)5-10-1-3-14-15(6-10)21-9-20-14/h1-7H,8-9H2/b11-5+
InChIKeyHPSXEVBPPHWDGN-VZUCSPMQSA-N
MW330.79 g/mol
LogP4.44
Rot. Bonds1

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

(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one (PubChem CID 6449206) has the molecular formula C17H11ClO3S and a molecular weight of 330.79 g/mol. Its IUPAC name is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one.

Molecular Properties

Compound Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one
PubChem CID6449206
Molecular FormulaC17H11ClO3S
Molecular Weight330.79 g/mol
Exact Mass330.01
IUPAC Name(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one
SMILESO=C1/C(=C/c2ccc3c(c2)OCO3)CSc2ccc(Cl)cc21
InChIInChI=1S/C17H11ClO3S/c18-12-2-4-16-13(7-12)17(19)11(8-22-16)5-10-1-3-14-15(6-10)21-9-20-14/h1-7H,8-9H2/b11-5+
InChIKeyHPSXEVBPPHWDGN-VZUCSPMQSA-N
XLogP4.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-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

4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((4-methoxyphenyl)methylene)-, (Z)-
CID 5702966
[3-(1,3-Benzodioxol-5-yl)thiophen-2-yl]-(2-chlorophenyl)methanone
CID 145990612
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-3-(1,3-benzodioxol-5-ylmethylene)-6-methoxy-, (Z)-
CID 6449202
4H-1-Benzothiopyran-4-one, 2,3-dihydro-6-chloro-3-((3,4-dimethoxyphenyl)methylene)-, (Z)-
CID 6449205
1-Propanone, 2-[(4-chlorophenyl)thio]-1-(3,4-dimethoxyphenyl)-
CID 10449706
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-1,1-dioxothiochromen-4-one
CID 6215471
7-Chloro-2-(3,4-dimethoxyphenyl)thiochromen-4-one
CID 44248482
3-(3,4-Methylenedioxyphenyl)-1-phenyl-3-phenylsulphanylpropan-1-one
CID 129845490
6-(1,3-Benzodioxol-5-yl)-3-(4-chlorophenyl)-2-ethylsulfanylthiopyran-4-one
CID 154711348
(2Z)-2-(1,3-benzodioxol-5-ylmethylidene)-4-(4-chlorophenyl)-5-ethylsulfanylthiophen-3-one
CID 154712450
6-Chloro-2-(4-methoxyphenyl)thiochromen-4-one
CID 154715567

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one?
The IUPAC name of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one (CID 6449206) is (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one.
What is the SMILES notation for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one?
The canonical SMILES for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one is O=C1/C(=C/c2ccc3c(c2)OCO3)CSc2ccc(Cl)cc21.
What is the InChIKey of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one?
The InChIKey is HPSXEVBPPHWDGN-VZUCSPMQSA-N. The full InChI is InChI=1S/C17H11ClO3S/c18-12-2-4-16-13(7-12)17(19)11(8-22-16)5-10-1-3-14-15(6-10)21-9-20-14/h1-7H,8-9H2/b11-5+.
What are the key properties of (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one?
(3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one has a molecular weight of 330.79 g/mol, XLogP of 4.44, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(1,3-benzodioxol-5-ylmethylidene)-6-chlorothiochromen-4-one is sourced from PubChem (CID 6449206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).