1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea

C22H19N3O2S — CID 7120930

IUPAC1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H19N3O2S/c1-2-27-18-12-10-16(11-13-18)23-22(26)24-17-7-5-6-15(14-17)21-25-19-8-3-4-9-20(19)28-21/h3-14H,2H2,1H3,(H2,23,24,26)
InChIKeyDQUFDEPPRWDUFK-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.01
Rot. Bonds5

About 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea

1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea (PubChem CID 7120930) has the molecular formula C22H19N3O2S and a molecular weight of 389.48 g/mol. Its IUPAC name is 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
PubChem CID7120930
Molecular FormulaC22H19N3O2S
Molecular Weight389.48 g/mol
Exact Mass389.12
IUPAC Name1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
SMILESCCOc1ccc(NC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1
InChIInChI=1S/C22H19N3O2S/c1-2-27-18-12-10-16(11-13-18)23-22(26)24-17-7-5-6-15(14-17)21-25-19-8-3-4-9-20(19)28-21/h3-14H,2H2,1H3,(H2,23,24,26)
InChIKeyDQUFDEPPRWDUFK-UHFFFAOYSA-N
XLogP6.01
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(1,3-benzothiazol-2-yl)phenoxy]-N-(4-ethoxyphenyl)acetamide
CID 7919369
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-[4-(1,3-benzothiazol-2-yl)phenyl]-4-ethoxybenzamide
CID 1050063
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3-chlorophenyl)urea
CID 46381124
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(3-methoxyphenyl)acetamide
CID 16911452
1-benzhydryl-3-[3-(1,3-benzothiazol-2-yl)phenyl]urea
CID 121082236
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 46381130
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
CID 46381159
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-naphthalen-2-ylacetamide
CID 16849367
(2R)-N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-phenoxypropanamide
CID 1107338
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-hydroxyphenyl)acetamide
CID 78837215
N-[3-(1,3-benzothiazol-2-yl)phenyl]-2-(4-chlorophenoxy)-2-methylpropanamide
CID 3953542

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea?
The IUPAC name of 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea (CID 7120930) is 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea.
What is the SMILES notation for 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea?
The canonical SMILES for 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea is CCOc1ccc(NC(=O)Nc2cccc(-c3nc4ccccc4s3)c2)cc1.
What is the InChIKey of 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea?
The InChIKey is DQUFDEPPRWDUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O2S/c1-2-27-18-12-10-16(11-13-18)23-22(26)24-17-7-5-6-15(14-17)21-25-19-8-3-4-9-20(19)28-21/h3-14H,2H2,1H3,(H2,23,24,26).
What are the key properties of 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea?
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea has a molecular weight of 389.48 g/mol, XLogP of 6.01, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea is sourced from PubChem (CID 7120930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).