(4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol

C21H16ClN3O2S — CID 71447821

IUPAC(4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
SMILESOC(c1ccc(Cl)cc1)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C21H16ClN3O2S/c22-15-8-6-14(7-9-15)19(26)20-24-25-21(28-20)23-16-10-12-18(13-11-16)27-17-4-2-1-3-5-17/h1-13,19,26H,(H,23,25)
InChIKeyIVSXLFJGSUTFNY-UHFFFAOYSA-N
MW409.90 g/mol
LogP5.81
Rot. Bonds6

About (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol

(4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol (PubChem CID 71447821) has the molecular formula C21H16ClN3O2S and a molecular weight of 409.90 g/mol. Its IUPAC name is (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol.

Molecular Properties

Compound Name(4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
PubChem CID71447821
Molecular FormulaC21H16ClN3O2S
Molecular Weight409.90 g/mol
Exact Mass409.07
IUPAC Name(4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
SMILESOC(c1ccc(Cl)cc1)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C21H16ClN3O2S/c22-15-8-6-14(7-9-15)19(26)20-24-25-21(28-20)23-16-10-12-18(13-11-16)27-17-4-2-1-3-5-17/h1-13,19,26H,(H,23,25)
InChIKeyIVSXLFJGSUTFNY-UHFFFAOYSA-N
XLogP5.81
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.90
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
The IUPAC name of (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol (CID 71447821) is (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol.
What is the SMILES notation for (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
The canonical SMILES for (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol is OC(c1ccc(Cl)cc1)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
The InChIKey is IVSXLFJGSUTFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16ClN3O2S/c22-15-8-6-14(7-9-15)19(26)20-24-25-21(28-20)23-16-10-12-18(13-11-16)27-17-4-2-1-3-5-17/h1-13,19,26H,(H,23,25).
What are the key properties of (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
(4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol has a molecular weight of 409.90 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol is sourced from PubChem (CID 71447821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).