1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea

C21H13Cl2N5O3S — CID 135540547

About 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea

1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea (PubChem CID 135540547) has the molecular formula C21H13Cl2N5O3S and a molecular weight of 486.34 g/mol. Its IUPAC name is 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea
• PubChem CID: 135540547
• Molecular Formula: C21H13Cl2N5O3S
• Molecular Weight: 486.34 g/mol
• Exact Mass: 485.01
• IUPAC Name: 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea
• SMILES: O=C(Nc1ccc(C(=O)c2ccncc2)cc1)Nc1nnc(-c2cc(Cl)cc(Cl)c2O)s1
• InChI: InChI=1S/C21H13Cl2N5O3S/c22-13-9-15(18(30)16(23)10-13)19-27-28-21(32-19)26-20(31)25-14-3-1-11(2-4-14)17(29)12-5-7-24-8-6-12/h1-10,30H,(H2,25,26,28,31)
• InChIKey: IBFYYDQXJQZWJY-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 117.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.34
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea?

The IUPAC name of 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea (CID 135540547) is 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea.

What is the SMILES notation for 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea?

The canonical SMILES for 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea is O=C(Nc1ccc(C(=O)c2ccncc2)cc1)Nc1nnc(-c2cc(Cl)cc(Cl)c2O)s1.

What is the InChIKey of 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea?

The InChIKey is IBFYYDQXJQZWJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2N5O3S/c22-13-9-15(18(30)16(23)10-13)19-27-28-21(32-19)26-20(31)25-14-3-1-11(2-4-14)17(29)12-5-7-24-8-6-12/h1-10,30H,(H2,25,26,28,31).

What are the key properties of 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea?

1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea has a molecular weight of 486.34 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(3,5-dichloro-2-hydroxyphenyl)-1,3,4-thiadiazol-2-yl]-3-[4-(pyridine-4-carbonyl)phenyl]urea is sourced from PubChem (CID 135540547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).