4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine

C15H16N2S — CID 143177447

IUPAC4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine
SMILESCC1(N)C=CC(c2nc3ccccc3s2)=CCC1
InChIInChI=1S/C15H16N2S/c1-15(16)9-4-5-11(8-10-15)14-17-12-6-2-3-7-13(12)18-14/h2-3,5-8,10H,4,9,16H2,1H3
InChIKeyWTOKOZACCHNXSM-UHFFFAOYSA-N
MW256.37 g/mol
LogP3.75
Rot. Bonds1

About 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine

4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine (PubChem CID 143177447) has the molecular formula C15H16N2S and a molecular weight of 256.37 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine
PubChem CID143177447
Molecular FormulaC15H16N2S
Molecular Weight256.37 g/mol
Exact Mass256.10
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine
SMILESCC1(N)C=CC(c2nc3ccccc3s2)=CCC1
InChIInChI=1S/C15H16N2S/c1-15(16)9-4-5-11(8-10-15)14-17-12-6-2-3-7-13(12)18-14/h2-3,5-8,10H,4,9,16H2,1H3
InChIKeyWTOKOZACCHNXSM-UHFFFAOYSA-N
XLogP3.75
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.37
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropan-1-amine
CID 117420242
2-(1,2-dihydropyridin-5-yl)-1,3-benzothiazole
CID 143761672
iridium;bis(2-phenyl-1,3-benzothiazole)
CID 87517023
[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine
CID 117450469
2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole
CID 13051686
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
2-(2-methylfuran-3-yl)-1,3-benzothiazole
CID 3264944
2-[4-[(E)-2-[4-(1,3-benzothiazol-2-yl)phenyl]ethenyl]phenyl]-1,3-benzothiazole
CID 58995434
1-[2-(1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-yl]ethanone;ethane
CID 165012603
2-[22-(1,3-benzothiazol-2-yl)-5,5,15,15,25,25-hexamethyl-8-heptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6(11),7,9,12,17,19(24),20,22,26-dodecaenyl]-1,3-benzothiazole
CID 59413419
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724345
5-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 24711318

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine (CID 143177447) is 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine is CC1(N)C=CC(c2nc3ccccc3s2)=CCC1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine?
The InChIKey is WTOKOZACCHNXSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2S/c1-15(16)9-4-5-11(8-10-15)14-17-12-6-2-3-7-13(12)18-14/h2-3,5-8,10H,4,9,16H2,1H3.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine?
4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine has a molecular weight of 256.37 g/mol, XLogP of 3.75, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-methylcyclohepta-2,4-dien-1-amine is sourced from PubChem (CID 143177447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).