1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea

C17H17N3O2S — CID 30938717

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-20(11-16-19-14-5-3-4-6-15(14)23-16)17(21)18-12-7-9-13(22-2)10-8-12/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyYFZREJSAIAGTOZ-UHFFFAOYSA-N
MW327.41 g/mol
LogP3.97
Rot. Bonds4

About 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea

1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea (PubChem CID 30938717) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
PubChem CID30938717
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea
SMILESCOc1ccc(NC(=O)N(C)Cc2nc3ccccc3s2)cc1
InChIInChI=1S/C17H17N3O2S/c1-20(11-16-19-14-5-3-4-6-15(14)23-16)17(21)18-12-7-9-13(22-2)10-8-12/h3-10H,11H2,1-2H3,(H,18,21)
InChIKeyYFZREJSAIAGTOZ-UHFFFAOYSA-N
XLogP3.97
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(4-methoxyphenyl)butanamide
CID 34714078
1-(1,3-benzothiazol-2-ylmethyl)-3-(3-bromo-4-methylphenyl)-1-methylurea
CID 78874737
1-(1,3-benzothiazol-2-ylmethyl)-3-(2,3-dihydro-1H-inden-5-yl)-1-methylurea
CID 86987424
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825489
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
N-(4-methoxyphenyl)-1,3-benzothiazole-2-carboxamide
CID 724615
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3-(4-methoxyphenyl)propanamide
CID 86577376
N-[4-(1,3-benzothiazol-2-ylmethyl)phenyl]-3,5-dimethoxybenzamide
CID 8699405
N-(1,3-benzothiazol-2-ylmethyl)-4-methoxy-N-methylbenzenesulfonamide
CID 9189850
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 9366725
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea (CID 30938717) is 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea is COc1ccc(NC(=O)N(C)Cc2nc3ccccc3s2)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea?
The InChIKey is YFZREJSAIAGTOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-20(11-16-19-14-5-3-4-6-15(14)23-16)17(21)18-12-7-9-13(22-2)10-8-12/h3-10H,11H2,1-2H3,(H,18,21).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea?
1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea has a molecular weight of 327.41 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-3-(4-methoxyphenyl)-1-methylurea is sourced from PubChem (CID 30938717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).