1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea

C18H14Cl2N4O2S — CID 23643272

About 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea

1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea (PubChem CID 23643272) has the molecular formula C18H14Cl2N4O2S and a molecular weight of 421.31 g/mol. Its IUPAC name is 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea.

Molecular Properties

• Compound Name: 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea
• PubChem CID: 23643272
• Molecular Formula: C18H14Cl2N4O2S
• Molecular Weight: 421.31 g/mol
• Exact Mass: 420.02
• IUPAC Name: 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea
• SMILES: O=C(N/C=C/c1ccccc1)Nc1nnc(COc2ccc(Cl)cc2Cl)s1
• InChI: InChI=1S/C18H14Cl2N4O2S/c19-13-6-7-15(14(20)10-13)26-11-16-23-24-18(27-16)22-17(25)21-9-8-12-4-2-1-3-5-12/h1-10H,11H2,(H2,21,22,24,25)/b9-8+
• InChIKey: QIVKEMVMWYXWLU-CMDGGOBGSA-N
• XLogP: 5.22
• TPSA: 76.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	421.31
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea?

The IUPAC name of 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea (CID 23643272) is 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea.

What is the SMILES notation for 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea?

The canonical SMILES for 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea is O=C(N/C=C/c1ccccc1)Nc1nnc(COc2ccc(Cl)cc2Cl)s1.

What is the InChIKey of 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea?

The InChIKey is QIVKEMVMWYXWLU-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H14Cl2N4O2S/c19-13-6-7-15(14(20)10-13)26-11-16-23-24-18(27-16)22-17(25)21-9-8-12-4-2-1-3-5-12/h1-10H,11H2,(H2,21,22,24,25)/b9-8+.

What are the key properties of 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea?

1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea has a molecular weight of 421.31 g/mol, XLogP of 5.22, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[(2,4-dichlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-[(E)-2-phenylethenyl]urea is sourced from PubChem (CID 23643272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).