1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea

C20H12Cl3N3OS2 — CID 163364553

IUPAC1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl3N3OS2/c21-11-5-7-15(13(22)9-11)25-19(27)24-12-6-8-17(14(23)10-12)28-20-26-16-3-1-2-4-18(16)29-20/h1-10H,(H2,24,25,27)
InChIKeyUYKHHVFTPOWFJK-UHFFFAOYSA-N
MW480.83 g/mol
LogP8.05
Rot. Bonds4

About 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea

1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 163364553) has the molecular formula C20H12Cl3N3OS2 and a molecular weight of 480.83 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea
PubChem CID163364553
Molecular FormulaC20H12Cl3N3OS2
Molecular Weight480.83 g/mol
Exact Mass478.95
IUPAC Name1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea
SMILESO=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl3N3OS2/c21-11-5-7-15(13(22)9-11)25-19(27)24-12-6-8-17(14(23)10-12)28-20-26-16-3-1-2-4-18(16)29-20/h1-10H,(H2,24,25,27)
InChIKeyUYKHHVFTPOWFJK-UHFFFAOYSA-N
XLogP8.05
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.83
LogP ≤ 58.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea (CID 163364553) is 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea is O=C(Nc1ccc(Sc2nc3ccccc3s2)c(Cl)c1)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea?
The InChIKey is UYKHHVFTPOWFJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3N3OS2/c21-11-5-7-15(13(22)9-11)25-19(27)24-12-6-8-17(14(23)10-12)28-20-26-16-3-1-2-4-18(16)29-20/h1-10H,(H2,24,25,27).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea?
1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 480.83 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,3-benzothiazol-2-ylsulfanyl)-3-chlorophenyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 163364553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).