1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea

C24H19N3OS — CID 112825489

IUPAC1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCN(Cc1nc2ccccc2s1)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H19N3OS/c1-27(17-23-26-21-12-5-6-13-22(21)29-23)24(28)25-20-11-7-10-19(16-20)15-14-18-8-3-2-4-9-18/h2-13,16H,17H2,1H3,(H,25,28)
InChIKeyZIVIUZKTXUTNCD-UHFFFAOYSA-N
MW397.50 g/mol
LogP5.36
Rot. Bonds3

About 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea

1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825489) has the molecular formula C24H19N3OS and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825489
Molecular FormulaC24H19N3OS
Molecular Weight397.50 g/mol
Exact Mass397.12
IUPAC Name1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCN(Cc1nc2ccccc2s1)C(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C24H19N3OS/c1-27(17-23-26-21-12-5-6-13-22(21)29-23)24(28)25-20-11-7-10-19(16-20)15-14-18-8-3-2-4-9-18/h2-13,16H,17H2,1H3,(H,25,28)
InChIKeyZIVIUZKTXUTNCD-UHFFFAOYSA-N
XLogP5.36
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.50
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(4-methoxyphenyl)-1-methylurea
CID 30938717
1-(1,3-benzothiazol-2-ylmethyl)-3-ethyl-1-methylurea
CID 47128028
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-(1,3-thiazol-2-yl)urea
CID 47148467
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
CID 112811668
(2S)-N-(1,3-benzothiazol-2-ylmethyl)-N-methyl-2-(phenylcarbamoylamino)propanamide
CID 31734325
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-(3-bromophenyl)acetamide
CID 8801611
3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
5-acetamido-N-(1,3-benzothiazol-2-ylmethyl)-N-methylthiophene-2-carboxamide
CID 24611300
3-(1,3-benzothiazol-2-yl)-N-(3-ethynylphenyl)propanamide
CID 18147845
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[(3-methylthiophen-2-yl)methyl]urea
CID 33421773

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825489) is 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea is CN(Cc1nc2ccccc2s1)C(=O)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is ZIVIUZKTXUTNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3OS/c1-27(17-23-26-21-12-5-6-13-22(21)29-23)24(28)25-20-11-7-10-19(16-20)15-14-18-8-3-2-4-9-18/h2-13,16H,17H2,1H3,(H,25,28).
What are the key properties of 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea?
1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 397.50 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-ylmethyl)-1-methyl-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).