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

C22H18ClN3O2S — CID 50824816

IUPAC1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C22H18ClN3O2S/c1-2-28-19-9-5-3-7-17(19)26-22(27)24-14-11-12-15(16(23)13-14)21-25-18-8-4-6-10-20(18)29-21/h3-13H,2H2,1H3,(H2,24,26,27)
InChIKeyZJYRYKFYIUKFIZ-UHFFFAOYSA-N
MW423.93 g/mol
LogP6.66
Rot. Bonds5

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

1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea (PubChem CID 50824816) has the molecular formula C22H18ClN3O2S and a molecular weight of 423.93 g/mol. Its IUPAC name is 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea.

Molecular Properties

Compound Name1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
PubChem CID50824816
Molecular FormulaC22H18ClN3O2S
Molecular Weight423.93 g/mol
Exact Mass423.08
IUPAC Name1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea
SMILESCCOc1ccccc1NC(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1
InChIInChI=1S/C22H18ClN3O2S/c1-2-28-19-9-5-3-7-17(19)26-22(27)24-14-11-12-15(16(23)13-14)21-25-18-8-4-6-10-20(18)29-21/h3-13H,2H2,1H3,(H2,24,26,27)
InChIKeyZJYRYKFYIUKFIZ-UHFFFAOYSA-N
XLogP6.66
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 56.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2,5-difluorophenyl)urea
CID 46381187
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-methylphenoxy)acetamide
CID 2210345
N-[5-(1,3-benzothiazol-2-yl)-2,4-dichlorophenyl]-3-chloro-4-ethoxybenzamide
CID 4517418
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(2-methoxyphenyl)urea
CID 46381122
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(2,4-dichlorophenoxy)propanamide
CID 3530730
1-[3-(1,3-benzothiazol-2-yl)phenyl]-3-(4-ethoxyphenyl)urea
CID 7120930
1-(2-butoxyphenyl)-3-(3,4-dichlorophenyl)urea
CID 19187559
dimethyl (E)-2-[4-(1,3-benzothiazol-2-yl)-3-chloroanilino]but-2-enedioate
CID 168567823
1-[4-(1,3-benzothiazol-2-yl)phenyl]-3-(5-chloro-2,4-dimethoxyphenyl)urea
CID 46381141
N-[3-(1,3-benzothiazol-2-yl)-4-hydroxyphenyl]-3-bromo-4-ethoxybenzamide
CID 2263777
2-[5-acetamido-2-(1,3-benzothiazol-2-yl)phenoxy]acetic acid
CID 28692152
N-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-2-(4-nitrophenoxy)acetamide
CID 2208872

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea?
The IUPAC name of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea (CID 50824816) is 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea.
What is the SMILES notation for 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea?
The canonical SMILES for 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea is CCOc1ccccc1NC(=O)Nc1ccc(-c2nc3ccccc3s2)c(Cl)c1.
What is the InChIKey of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea?
The InChIKey is ZJYRYKFYIUKFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S/c1-2-28-19-9-5-3-7-17(19)26-22(27)24-14-11-12-15(16(23)13-14)21-25-18-8-4-6-10-20(18)29-21/h3-13H,2H2,1H3,(H2,24,26,27).
What are the key properties of 1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea?
1-[4-(1,3-benzothiazol-2-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea has a molecular weight of 423.93 g/mol, XLogP of 6.66, 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-yl)-3-chlorophenyl]-3-(2-ethoxyphenyl)urea is sourced from PubChem (CID 50824816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).