N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide

C25H22N2O2S — CID 17133073

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1cccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C25H22N2O2S/c1-16(2)15-29-21-6-4-5-19(14-21)24(28)26-20-10-8-18(9-11-20)25-27-22-12-7-17(3)13-23(22)30-25/h4-14H,1,15H2,2-3H3,(H,26,28)
InChIKeyXMMMBQWKNVAYEP-UHFFFAOYSA-N
MW414.53 g/mol
LogP6.48
Rot. Bonds6

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide (PubChem CID 17133073) has the molecular formula C25H22N2O2S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide
PubChem CID17133073
Molecular FormulaC25H22N2O2S
Molecular Weight414.53 g/mol
Exact Mass414.14
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide
SMILESC=C(C)COc1cccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1
InChIInChI=1S/C25H22N2O2S/c1-16(2)15-29-21-6-4-5-19(14-21)24(28)26-20-10-8-18(9-11-20)25-27-22-12-7-17(3)13-23(22)30-25/h4-14H,1,15H2,2-3H3,(H,26,28)
InChIKeyXMMMBQWKNVAYEP-UHFFFAOYSA-N
XLogP6.48
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.53
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1102694
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-pyridin-2-yloxybenzamide
CID 90596630
N-[4-(1,3-benzothiazol-2-yl)phenyl]-3-methylbenzamide
CID 780722
3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 108792592
3-methoxy-N-[3-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-3-oxopropyl]benzamide
CID 17226192
3-methyl-N-[4-(2-methylprop-2-enoxy)phenyl]benzamide
CID 17097596
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
3-(2-methylprop-2-enoxy)-N-phenylbenzamide
CID 17133045
4-fluoro-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 1126404
4-amino-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]benzamide
CID 58341983
2-(2,6-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 4511260
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-propan-2-ylsulfonylbenzamide
CID 26844623

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide (CID 17133073) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide is C=C(C)COc1cccc(C(=O)Nc2ccc(-c3nc4ccc(C)cc4s3)cc2)c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide?
The InChIKey is XMMMBQWKNVAYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O2S/c1-16(2)15-29-21-6-4-5-19(14-21)24(28)26-20-10-8-18(9-11-20)25-27-22-12-7-17(3)13-23(22)30-25/h4-14H,1,15H2,2-3H3,(H,26,28).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide has a molecular weight of 414.53 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylprop-2-enoxy)benzamide is sourced from PubChem (CID 17133073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).