1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea

C17H17N3O2S — CID 35521821

IUPAC1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-10-4-9-14-15(11(10)2)19-17(23-14)20-16(21)18-12-5-7-13(22-3)8-6-12/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyUQMZVEGKCMMWLL-UHFFFAOYSA-N
MW327.41 g/mol
LogP4.57
Rot. Bonds3

About 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea

1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea (PubChem CID 35521821) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea.

Molecular Properties

Compound Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
PubChem CID35521821
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
SMILESCOc1ccc(NC(=O)Nc2nc3c(C)c(C)ccc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-10-4-9-14-15(11(10)2)19-17(23-14)20-16(21)18-12-5-7-13(22-3)8-6-12/h4-9H,1-3H3,(H2,18,19,20,21)
InChIKeyUQMZVEGKCMMWLL-UHFFFAOYSA-N
XLogP4.57
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-methoxyphenyl)acetamide
CID 8719026
1-(2,4-dimethoxyphenyl)-3-(4,5-dimethyl-1,3-benzothiazol-2-yl)urea
CID 121080700
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(3,5-dimethylphenyl)urea
CID 121080705
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848795
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 5139354
1-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-[2-(4-methoxyphenyl)ethyl]urea
CID 121080807
N-(4,6-dimethyl-1,3-benzothiazol-2-yl)-3-[(4-methoxyphenyl)carbamoylamino]propanamide
CID 26050890
1,3-bis(4-methoxyphenyl)urea
CID 139045428
1-(6-bromo-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea
CID 35279656
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 3329681
1-(4-ethoxyphenyl)-3-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)urea
CID 121081028
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-(4-ethylphenoxy)acetamide
CID 19210112

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The IUPAC name of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea (CID 35521821) is 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea.
What is the SMILES notation for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The canonical SMILES for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea is COc1ccc(NC(=O)Nc2nc3c(C)c(C)ccc3s2)cc1.
What is the InChIKey of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
The InChIKey is UQMZVEGKCMMWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-10-4-9-14-15(11(10)2)19-17(23-14)20-16(21)18-12-5-7-13(22-3)8-6-12/h4-9H,1-3H3,(H2,18,19,20,21).
What are the key properties of 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea?
1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea has a molecular weight of 327.41 g/mol, XLogP of 4.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5-dimethyl-1,3-benzothiazol-2-yl)-3-(4-methoxyphenyl)urea is sourced from PubChem (CID 35521821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).