4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide

C22H13Cl2NO2S — CID 4905212

IUPAC4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl2NO2S/c23-15-9-5-13(6-10-15)19-20(26)17-3-1-2-4-18(17)28-22(19)25-21(27)14-7-11-16(24)12-8-14/h1-12H,(H,25,27)
InChIKeyNYJCJWFMJLPWSP-UHFFFAOYSA-N
MW426.32 g/mol
LogP6.49
Rot. Bonds3

About 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide

4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide (PubChem CID 4905212) has the molecular formula C22H13Cl2NO2S and a molecular weight of 426.32 g/mol. Its IUPAC name is 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide
PubChem CID4905212
Molecular FormulaC22H13Cl2NO2S
Molecular Weight426.32 g/mol
Exact Mass425.00
IUPAC Name4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide
SMILESO=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C22H13Cl2NO2S/c23-15-9-5-13(6-10-15)19-20(26)17-3-1-2-4-18(17)28-22(19)25-21(27)14-7-11-16(24)12-8-14/h1-12H,(H,25,27)
InChIKeyNYJCJWFMJLPWSP-UHFFFAOYSA-N
XLogP6.49
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.32
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide?
The IUPAC name of 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide (CID 4905212) is 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide?
The canonical SMILES for 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide is O=C(Nc1sc2ccccc2c(=O)c1-c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide?
The InChIKey is NYJCJWFMJLPWSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13Cl2NO2S/c23-15-9-5-13(6-10-15)19-20(26)17-3-1-2-4-18(17)28-22(19)25-21(27)14-7-11-16(24)12-8-14/h1-12H,(H,25,27).
What are the key properties of 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide?
4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide has a molecular weight of 426.32 g/mol, XLogP of 6.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(4-chlorophenyl)-4-oxothiochromen-2-yl]benzamide is sourced from PubChem (CID 4905212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).