2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide

C23H20ClN3O5S — CID 46303247

IUPAC2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)C(=O)Nc1nnc(COC)s1
InChIInChI=1S/C23H20ClN3O5S/c1-3-16(22(29)25-23-27-26-18(33-23)12-30-2)31-21-19(28)14-9-5-7-11-17(14)32-20(21)13-8-4-6-10-15(13)24/h4-11,16H,3,12H2,1-2H3,(H,25,27,29)
InChIKeyGXFDSSKSIPPHIT-UHFFFAOYSA-N
MW485.95 g/mol
LogP4.91
Rot. Bonds8

About 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide

2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (PubChem CID 46303247) has the molecular formula C23H20ClN3O5S and a molecular weight of 485.95 g/mol. Its IUPAC name is 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.

Molecular Properties

Compound Name2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
PubChem CID46303247
Molecular FormulaC23H20ClN3O5S
Molecular Weight485.95 g/mol
Exact Mass485.08
IUPAC Name2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide
SMILESCCC(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)C(=O)Nc1nnc(COC)s1
InChIInChI=1S/C23H20ClN3O5S/c1-3-16(22(29)25-23-27-26-18(33-23)12-30-2)31-21-19(28)14-9-5-7-11-17(14)32-20(21)13-8-4-6-10-15(13)24/h4-11,16H,3,12H2,1-2H3,(H,25,27,29)
InChIKeyGXFDSSKSIPPHIT-UHFFFAOYSA-N
XLogP4.91
TPSA103.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.95
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The IUPAC name of 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide (CID 46303247) is 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide.
What is the SMILES notation for 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The canonical SMILES for 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is CCC(Oc1c(-c2ccccc2Cl)oc2ccccc2c1=O)C(=O)Nc1nnc(COC)s1.
What is the InChIKey of 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
The InChIKey is GXFDSSKSIPPHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5S/c1-3-16(22(29)25-23-27-26-18(33-23)12-30-2)31-21-19(28)14-9-5-7-11-17(14)32-20(21)13-8-4-6-10-15(13)24/h4-11,16H,3,12H2,1-2H3,(H,25,27,29).
What are the key properties of 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide?
2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide has a molecular weight of 485.95 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chlorophenyl)-4-oxochromen-3-yl]oxy-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]butanamide is sourced from PubChem (CID 46303247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).