1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea

C17H17N3O4S — CID 121082502

IUPAC1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nc3c(OC)ccc(OC)c3s2)c1
InChIInChI=1S/C17H17N3O4S/c1-22-11-6-4-5-10(9-11)18-16(21)20-17-19-14-12(23-2)7-8-13(24-3)15(14)25-17/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyQXXCVHLIGOTBGH-UHFFFAOYSA-N
MW359.41 g/mol
LogP3.97
Rot. Bonds5

About 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea

1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea (PubChem CID 121082502) has the molecular formula C17H17N3O4S and a molecular weight of 359.41 g/mol. Its IUPAC name is 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
PubChem CID121082502
Molecular FormulaC17H17N3O4S
Molecular Weight359.41 g/mol
Exact Mass359.09
IUPAC Name1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea
SMILESCOc1cccc(NC(=O)Nc2nc3c(OC)ccc(OC)c3s2)c1
InChIInChI=1S/C17H17N3O4S/c1-22-11-6-4-5-10(9-11)18-16(21)20-17-19-14-12(23-2)7-8-13(24-3)15(14)25-17/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyQXXCVHLIGOTBGH-UHFFFAOYSA-N
XLogP3.97
TPSA81.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(4-fluorophenyl)urea
CID 121082501
1-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-3-(3-methylphenyl)urea
CID 121081229
1-(3-methoxyphenyl)-3-(4-methoxyphenyl)urea
CID 872322
3-methoxy-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)benzamide
CID 7192662
N-(3-methoxyphenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897062
N'-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-methoxybenzohydrazide
CID 43953289
1-(3,5-dimethylphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081034
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
1-(2,4-dimethoxyphenyl)-3-(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 121080247
1-(4-methoxy-1,3-benzothiazol-2-yl)-3-[3-(trifluoromethyl)phenyl]urea
CID 121082158
N-[3-[(3-methoxyphenyl)carbamoylamino]phenyl]acetamide
CID 6467465
1-(5-cyano-1,3-thiazol-2-yl)-3-(3-methoxyphenyl)urea
CID 90603698

Frequently Asked Questions

What is the IUPAC name of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea?
The IUPAC name of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea (CID 121082502) is 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea.
What is the SMILES notation for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea?
The canonical SMILES for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea is COc1cccc(NC(=O)Nc2nc3c(OC)ccc(OC)c3s2)c1.
What is the InChIKey of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea?
The InChIKey is QXXCVHLIGOTBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4S/c1-22-11-6-4-5-10(9-11)18-16(21)20-17-19-14-12(23-2)7-8-13(24-3)15(14)25-17/h4-9H,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea?
1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea has a molecular weight of 359.41 g/mol, XLogP of 3.97, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-3-(3-methoxyphenyl)urea is sourced from PubChem (CID 121082502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).