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

C22H19N3O2S — CID 71728715

IUPAC(2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
SMILESCc1ccccc1C(O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C22H19N3O2S/c1-15-7-5-6-10-19(15)20(26)21-24-25-22(28-21)23-16-11-13-18(14-12-16)27-17-8-3-2-4-9-17/h2-14,20,26H,1H3,(H,23,25)
InChIKeyHCVNDKWFCAUNBT-UHFFFAOYSA-N
MW389.48 g/mol
LogP5.46
Rot. Bonds6

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

(2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol (PubChem CID 71728715) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol.

Molecular Properties

Compound Name(2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
PubChem CID71728715
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name(2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol
SMILESCc1ccccc1C(O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1
InChIInChI=1S/C22H19N3O2S/c1-15-7-5-6-10-19(15)20(26)21-24-25-22(28-21)23-16-11-13-18(14-12-16)27-17-8-3-2-4-9-17/h2-14,20,26H,1H3,(H,23,25)
InChIKeyHCVNDKWFCAUNBT-UHFFFAOYSA-N
XLogP5.46
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
The IUPAC name of (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol (CID 71728715) is (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol.
What is the SMILES notation for (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
The canonical SMILES for (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol is Cc1ccccc1C(O)c1nnc(Nc2ccc(Oc3ccccc3)cc2)s1.
What is the InChIKey of (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
The InChIKey is HCVNDKWFCAUNBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-15-7-5-6-10-19(15)20(26)21-24-25-22(28-21)23-16-11-13-18(14-12-16)27-17-8-3-2-4-9-17/h2-14,20,26H,1H3,(H,23,25).
What are the key properties of (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol?
(2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol has a molecular weight of 389.48 g/mol, XLogP of 5.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylphenyl)-[5-(4-phenoxyanilino)-1,3,4-thiadiazol-2-yl]methanol is sourced from PubChem (CID 71728715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).