1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea

C17H17N3O4S2 — CID 17255621

IUPAC1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-3-24-12-6-4-11(5-7-12)18-16(21)20-17-19-14-9-8-13(26(2,22)23)10-15(14)25-17/h4-10H,3H2,1-2H3,(H2,18,19,20,21)
InChIKeyVAJSHZPNHHWSOK-UHFFFAOYSA-N
MW391.47 g/mol
LogP3.74
Rot. Bonds5

About 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea

1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea (PubChem CID 17255621) has the molecular formula C17H17N3O4S2 and a molecular weight of 391.47 g/mol. Its IUPAC name is 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
PubChem CID17255621
Molecular FormulaC17H17N3O4S2
Molecular Weight391.47 g/mol
Exact Mass391.07
IUPAC Name1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea
SMILESCCOc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1
InChIInChI=1S/C17H17N3O4S2/c1-3-24-12-6-4-11(5-7-12)18-16(21)20-17-19-14-9-8-13(26(2,22)23)10-15(14)25-17/h4-10H,3H2,1-2H3,(H2,18,19,20,21)
InChIKeyVAJSHZPNHHWSOK-UHFFFAOYSA-N
XLogP3.74
TPSA97.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Frentizole
CID 33334
Tioxidazole
CID 72157
Amino-6-ethoxybenzothiazole, 2-
CID 7192
1-(1,3-Benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 950701
N-(6-methoxybenzo[d]thiazol-2-yl)acetamide
CID 2306705
6-Phenoxybenzo[d]thiazol-2-amine
CID 2344996
1-Cyclohexyl-3-(6-methoxy-1,3-benzothiazol-2-yl)urea
CID 750421
1-(6-Methoxy-1,3-benzothiazol-2-yl)-3-(2-methoxyphenyl)urea
CID 8895574
N-(4-methoxyphenyl)-1,3-benzothiazol-2-amine
CID 220926
Benzothiazol-2-yl-(4-ethoxy-phenyl)-amine
CID 234497
Butanamide, N-(6-ethoxy-2-benzothiazolyl)-3-oxo-
CID 96209
1-(6-Ethoxy-1,3-benzothiazol-2-yl)-3-thiophen-2-ylurea
CID 4101591

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea (CID 17255621) is 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea is CCOc1ccc(NC(=O)Nc2nc3ccc(S(C)(=O)=O)cc3s2)cc1.
What is the InChIKey of 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is VAJSHZPNHHWSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S2/c1-3-24-12-6-4-11(5-7-12)18-16(21)20-17-19-14-9-8-13(26(2,22)23)10-15(14)25-17/h4-10H,3H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea?
1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 391.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxyphenyl)-3-(6-methylsulfonyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 17255621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).