1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea

C16H13N3O4S — CID 121082151

IUPAC1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1cccc2sc(NC(=O)Nc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C16H13N3O4S/c1-21-11-3-2-4-13-14(11)18-16(24-13)19-15(20)17-9-5-6-10-12(7-9)23-8-22-10/h2-7H,8H2,1H3,(H2,17,18,19,20)
InChIKeyBEDRTRPFNPYIGR-UHFFFAOYSA-N
MW343.36 g/mol
LogP3.68
Rot. Bonds3

About 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea

1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea (PubChem CID 121082151) has the molecular formula C16H13N3O4S and a molecular weight of 343.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
PubChem CID121082151
Molecular FormulaC16H13N3O4S
Molecular Weight343.36 g/mol
Exact Mass343.06
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
SMILESCOc1cccc2sc(NC(=O)Nc3ccc4c(c3)OCO4)nc12
InChIInChI=1S/C16H13N3O4S/c1-21-11-3-2-4-13-14(11)18-16(24-13)19-15(20)17-9-5-6-10-12(7-9)23-8-22-10/h2-7H,8H2,1H3,(H2,17,18,19,20)
InChIKeyBEDRTRPFNPYIGR-UHFFFAOYSA-N
XLogP3.68
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.36
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[6-(1,3-benzodioxol-5-ylcarbamoylamino)-4-methoxy-1,3-benzothiazol-2-yl]propanamide
CID 46325992
N-(1,3-benzodioxol-5-yl)-2-[(4-methoxy-1,3-benzothiazol-2-yl)-methylamino]acetamide
CID 56765770
1-(1,3-benzodioxol-5-yl)-3-(4,6-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121082205
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
1-(4-ethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080246
2-(1,3-benzodioxol-5-yl)-N-(4-ethoxy-1,3-benzothiazol-2-yl)acetamide
CID 41107552
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
1-(1,3-benzodioxol-5-yl)-3-(6-methylsulfanyl-1,3-benzothiazol-2-yl)urea
CID 121082710
1-(2,4-dimethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080247
1-(2,3-dihydro-1-benzofuran-5-yl)-3-[4-(methoxymethyl)-1,3-benzothiazol-2-yl]urea
CID 166205473
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-pyridin-2-ylurea
CID 110491929
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 121082502

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea (CID 121082151) is 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea is COc1cccc2sc(NC(=O)Nc3ccc4c(c3)OCO4)nc12.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea?
The InChIKey is BEDRTRPFNPYIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S/c1-21-11-3-2-4-13-14(11)18-16(24-13)19-15(20)17-9-5-6-10-12(7-9)23-8-22-10/h2-7H,8H2,1H3,(H2,17,18,19,20).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea?
1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea has a molecular weight of 343.36 g/mol, XLogP of 3.68, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 121082151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).