1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea

C16H14ClN3O2S — CID 930081

IUPAC1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
SMILESCCOc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H14ClN3O2S/c1-2-22-12-7-8-13-14(9-12)23-16(19-13)20-15(21)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H2,18,19,20,21)
InChIKeyVOSUGXHKJXEDGL-UHFFFAOYSA-N
MW347.83 g/mol
LogP4.99
Rot. Bonds4

About 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea

1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 930081) has the molecular formula C16H14ClN3O2S and a molecular weight of 347.83 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
PubChem CID930081
Molecular FormulaC16H14ClN3O2S
Molecular Weight347.83 g/mol
Exact Mass347.05
IUPAC Name1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea
SMILESCCOc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1
InChIInChI=1S/C16H14ClN3O2S/c1-2-22-12-7-8-13-14(9-12)23-16(19-13)20-15(21)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H2,18,19,20,21)
InChIKeyVOSUGXHKJXEDGL-UHFFFAOYSA-N
XLogP4.99
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.83
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(4-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 108747725
1-(1,3-benzothiazol-2-yl)-3-(4-ethoxyphenyl)urea
CID 86844358
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-(phenylcarbamoylamino)-1,3-thiazole-4-carboxamide
CID 16948244
3-(4-chlorophenyl)sulfonyl-N-(6-ethoxy-1,3-benzothiazol-2-yl)propanamide
CID 18076696
N-(4-chlorophenyl)-2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]acetamide
CID 3657089
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-4-fluorobenzamide
CID 141404414
2-(4-chlorobenzoyl)-N-(6-ethoxy-1,3-benzothiazol-2-yl)benzamide
CID 3249523
2-(3-chlorophenoxy)-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 16551900
2-bromo-N-(6-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 54409195
potassium 2-[(6-ethoxy-1,3-benzothiazol-2-yl)carbamoylamino]acetate
CID 46841924
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[2-(phenylcarbamoylamino)-1,3-thiazol-4-yl]acetamide
CID 44827232
N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-[4-(phenylcarbamoylamino)phenyl]sulfanylpropanamide
CID 19712328

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea (CID 930081) is 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea is CCOc1ccc2nc(NC(=O)Nc3ccc(Cl)cc3)sc2c1.
What is the InChIKey of 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea?
The InChIKey is VOSUGXHKJXEDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2S/c1-2-22-12-7-8-13-14(9-12)23-16(19-13)20-15(21)18-11-5-3-10(17)4-6-11/h3-9H,2H2,1H3,(H2,18,19,20,21).
What are the key properties of 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea?
1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 347.83 g/mol, XLogP of 4.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(6-ethoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 930081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).