3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid

C25H16Cl4O5S — CID 67298250

IUPAC3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(CC2(Cc3c(Cl)ccc(C(=O)O)c3Cl)CSc3ccccc3C2=O)c1Cl
InChIInChI=1S/C25H16Cl4O5S/c26-17-7-5-13(23(31)32)20(28)15(17)9-25(11-35-19-4-2-1-3-12(19)22(25)30)10-16-18(27)8-6-14(21(16)29)24(33)34/h1-8H,9-11H2,(H,31,32)(H,33,34)
InChIKeyUWUYJNMRVPLPJZ-UHFFFAOYSA-N
MW570.28 g/mol
LogP7.46
Rot. Bonds6

About 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid

3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid (PubChem CID 67298250) has the molecular formula C25H16Cl4O5S and a molecular weight of 570.28 g/mol. Its IUPAC name is 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid.

Molecular Properties

Compound Name3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid
PubChem CID67298250
Molecular FormulaC25H16Cl4O5S
Molecular Weight570.28 g/mol
Exact Mass567.95
IUPAC Name3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid
SMILESO=C(O)c1ccc(Cl)c(CC2(Cc3c(Cl)ccc(C(=O)O)c3Cl)CSc3ccccc3C2=O)c1Cl
InChIInChI=1S/C25H16Cl4O5S/c26-17-7-5-13(23(31)32)20(28)15(17)9-25(11-35-19-4-2-1-3-12(19)22(25)30)10-16-18(27)8-6-14(21(16)29)24(33)34/h1-8H,9-11H2,(H,31,32)(H,33,34)
InChIKeyUWUYJNMRVPLPJZ-UHFFFAOYSA-N
XLogP7.46
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.28
LogP ≤ 57.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid?
The IUPAC name of 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid (CID 67298250) is 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid.
What is the SMILES notation for 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid?
The canonical SMILES for 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid is O=C(O)c1ccc(Cl)c(CC2(Cc3c(Cl)ccc(C(=O)O)c3Cl)CSc3ccccc3C2=O)c1Cl.
What is the InChIKey of 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid?
The InChIKey is UWUYJNMRVPLPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16Cl4O5S/c26-17-7-5-13(23(31)32)20(28)15(17)9-25(11-35-19-4-2-1-3-12(19)22(25)30)10-16-18(27)8-6-14(21(16)29)24(33)34/h1-8H,9-11H2,(H,31,32)(H,33,34).
What are the key properties of 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid?
3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid has a molecular weight of 570.28 g/mol, XLogP of 7.46, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-[(3-carboxy-2,6-dichlorophenyl)methyl]-4-oxo-2H-thiochromen-3-yl]methyl]-2,4-dichlorobenzoic acid is sourced from PubChem (CID 67298250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).