1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea

C22H17Cl2N3O2S — CID 155532784

IUPAC1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C22H17Cl2N3O2S/c1-13-10-14(25-22(28)26-15-6-8-16(23)17(24)11-15)7-9-19(13)29-12-21-27-18-4-2-3-5-20(18)30-21/h2-11H,12H2,1H3,(H2,25,26,28)
InChIKeyOMLKSRSOAAIEAA-UHFFFAOYSA-N
MW458.37 g/mol
LogP7.13
Rot. Bonds5

About 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea

1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea (PubChem CID 155532784) has the molecular formula C22H17Cl2N3O2S and a molecular weight of 458.37 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea
PubChem CID155532784
Molecular FormulaC22H17Cl2N3O2S
Molecular Weight458.37 g/mol
Exact Mass457.04
IUPAC Name1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea
SMILESCc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCc1nc2ccccc2s1
InChIInChI=1S/C22H17Cl2N3O2S/c1-13-10-14(25-22(28)26-15-6-8-16(23)17(24)11-15)7-9-19(13)29-12-21-27-18-4-2-3-5-20(18)30-21/h2-11H,12H2,1H3,(H2,25,26,28)
InChIKeyOMLKSRSOAAIEAA-UHFFFAOYSA-N
XLogP7.13
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.37
LogP ≤ 57.13
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-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea (CID 155532784) is 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea is Cc1cc(NC(=O)Nc2ccc(Cl)c(Cl)c2)ccc1OCc1nc2ccccc2s1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea?
The InChIKey is OMLKSRSOAAIEAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2N3O2S/c1-13-10-14(25-22(28)26-15-6-8-16(23)17(24)11-15)7-9-19(13)29-12-21-27-18-4-2-3-5-20(18)30-21/h2-11H,12H2,1H3,(H2,25,26,28).
What are the key properties of 1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea?
1-[4-(1,3-benzothiazol-2-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea has a molecular weight of 458.37 g/mol, XLogP of 7.13, 5 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-ylmethoxy)-3-methylphenyl]-3-(3,4-dichlorophenyl)urea is sourced from PubChem (CID 155532784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).