1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea

C17H15N3O3S — CID 121080957

IUPAC1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3cc4c(cc3s2)OCO4)c1
InChIInChI=1S/C17H15N3O3S/c1-9-3-10(2)5-11(4-9)18-16(21)20-17-19-12-6-13-14(23-8-22-13)7-15(12)24-17/h3-7H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyWMSZAZBKUYPZNI-UHFFFAOYSA-N
MW341.39 g/mol
LogP4.29
Rot. Bonds2

About 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea

1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea (PubChem CID 121080957) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
PubChem CID121080957
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea
SMILESCc1cc(C)cc(NC(=O)Nc2nc3cc4c(cc3s2)OCO4)c1
InChIInChI=1S/C17H15N3O3S/c1-9-3-10(2)5-11(4-9)18-16(21)20-17-19-12-6-13-14(23-8-22-13)7-15(12)24-17/h3-7H,8H2,1-2H3,(H2,18,19,20,21)
InChIKeyWMSZAZBKUYPZNI-UHFFFAOYSA-N
XLogP4.29
TPSA72.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)acetamide
CID 5310257
1-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082576
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121082205
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-N'-propan-2-yloxamide
CID 154847688
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-2-methylbenzamide
CID 7189878
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)thietane-3-carboxamide
CID 167949704
N,N'-bis([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)nonanediamide
CID 43989385
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)pentanamide
CID 7202944
1-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080315
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
N-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)-3-(4-methylphenoxy)propanamide
CID 167825990
1-[2-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-ylamino)-4-methyl-1,3-thiazol-5-yl]ethanone
CID 7110089

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea?
The IUPAC name of 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea (CID 121080957) is 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea?
The canonical SMILES for 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea is Cc1cc(C)cc(NC(=O)Nc2nc3cc4c(cc3s2)OCO4)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea?
The InChIKey is WMSZAZBKUYPZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-9-3-10(2)5-11(4-9)18-16(21)20-17-19-12-6-13-14(23-8-22-13)7-15(12)24-17/h3-7H,8H2,1-2H3,(H2,18,19,20,21).
What are the key properties of 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea?
1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea has a molecular weight of 341.39 g/mol, XLogP of 4.29, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-3-([1,3]dioxolo[4,5-f][1,3]benzothiazol-6-yl)urea is sourced from PubChem (CID 121080957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).