2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole

C18H17NOS — CID 13051686

IUPAC2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole
SMILESCC1(C)CCc2cccc(-c3nc4ccccc4s3)c2O1
InChIInChI=1S/C18H17NOS/c1-18(2)11-10-12-6-5-7-13(16(12)20-18)17-19-14-8-3-4-9-15(14)21-17/h3-9H,10-11H2,1-2H3
InChIKeyJADIZDGHTQLBQU-UHFFFAOYSA-N
MW295.41 g/mol
LogP5.07
Rot. Bonds1

About 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole

2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole (PubChem CID 13051686) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole.

Molecular Properties

Compound Name2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole
PubChem CID13051686
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole
SMILESCC1(C)CCc2cccc(-c3nc4ccccc4s3)c2O1
InChIInChI=1S/C18H17NOS/c1-18(2)11-10-12-6-5-7-13(16(12)20-18)17-19-14-8-3-4-9-15(14)21-17/h3-9H,10-11H2,1-2H3
InChIKeyJADIZDGHTQLBQU-UHFFFAOYSA-N
XLogP5.07
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500295.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropan-1-amine
CID 117420242
[2-(1,3-benzothiazol-2-yl)phenoxy]-trimethylsilane
CID 170680401
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
dizinc;tetrakis(2-(1,3-benzothiazol-2-yl)phenolate)
CID 139119825
2-(5-methoxynaphthalen-1-yl)-1,3-benzothiazole
CID 142679253
[1-[2-(1,3-benzothiazol-2-yl)phenyl]cyclopropyl]methanamine
CID 117450469
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
2-amino-6-(1,3-benzothiazol-2-yl)phenol
CID 135623123
2-(2-methylfuran-3-yl)-1,3-benzothiazole
CID 3264944
1H-azirine;2-(1,3-benzothiazol-2-yl)phenol
CID 174888047
2-[2-(trifluoromethyl)phenyl]-1,3-benzothiazole
CID 1214783

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole?
The IUPAC name of 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole (CID 13051686) is 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole.
What is the SMILES notation for 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole?
The canonical SMILES for 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole is CC1(C)CCc2cccc(-c3nc4ccccc4s3)c2O1.
What is the InChIKey of 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole?
The InChIKey is JADIZDGHTQLBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NOS/c1-18(2)11-10-12-6-5-7-13(16(12)20-18)17-19-14-8-3-4-9-15(14)21-17/h3-9H,10-11H2,1-2H3.
What are the key properties of 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole?
2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole has a molecular weight of 295.41 g/mol, XLogP of 5.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyl-3,4-dihydrochromen-8-yl)-1,3-benzothiazole is sourced from PubChem (CID 13051686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).