1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea

C16H15N3O2S — CID 888504

IUPAC1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea
SMILESCCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C16H15N3O2S/c1-2-21-12-8-9-13-14(10-12)22-16(18-13)19-15(20)17-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,17,18,19,20)
InChIKeyBMESQLJQGBRZBE-UHFFFAOYSA-N
MW313.38 g/mol
LogP4.34
Rot. Bonds4

About 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea

1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea (PubChem CID 888504) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea.

Molecular Properties

Compound Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea
PubChem CID888504
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC Name1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea
SMILESCCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1
InChIInChI=1S/C16H15N3O2S/c1-2-21-12-8-9-13-14(10-12)22-16(18-13)19-15(20)17-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,17,18,19,20)
InChIKeyBMESQLJQGBRZBE-UHFFFAOYSA-N
XLogP4.34
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 5070
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Tioxidazole
CID 72157
N-(1-(4-(4-fluorophenoxy)butyl)-4-piperidinyl)-N-methyl-2-benzothiazolamine
CID 108043
Amino-6-ethoxybenzothiazole, 2-
CID 7192
N-(5-methoxy-1,3-benzothiazol-2-yl)acetamide
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1-(1,3-Benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 950701
N-(6-methoxybenzo[d]thiazol-2-yl)acetamide
CID 2306705
N-(2-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 234669
6-Phenoxybenzo[d]thiazol-2-amine
CID 2344996

Frequently Asked Questions

What is the IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea?
The IUPAC name of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea (CID 888504) is 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea.
What is the SMILES notation for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea?
The canonical SMILES for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea is CCOc1ccc2nc(NC(=O)Nc3ccccc3)sc2c1.
What is the InChIKey of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea?
The InChIKey is BMESQLJQGBRZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c1-2-21-12-8-9-13-14(10-12)22-16(18-13)19-15(20)17-11-6-4-3-5-7-11/h3-10H,2H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea?
1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea has a molecular weight of 313.38 g/mol, XLogP of 4.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-ethoxy-1,3-benzothiazol-2-yl)-3-phenylurea is sourced from PubChem (CID 888504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).