2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

C29H34N2OS — CID 21459952

IUPAC2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(C2Sc3ccccc3N2CCc2ccccc2)c(=O)c(CCN(C)C)c1
InChIInChI=1S/C29H34N2OS/c1-21(2)23-14-15-25(28(32)24(20-23)17-18-30(3)4)29-31(19-16-22-10-6-5-7-11-22)26-12-8-9-13-27(26)33-29/h5-15,20-21,29H,16-19H2,1-4H3
InChIKeyZYFCEWMLYHRBRP-UHFFFAOYSA-N
MW458.67 g/mol
LogP6.13
Rot. Bonds8

About 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one

2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (PubChem CID 21459952) has the molecular formula C29H34N2OS and a molecular weight of 458.67 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
PubChem CID21459952
Molecular FormulaC29H34N2OS
Molecular Weight458.67 g/mol
Exact Mass458.24
IUPAC Name2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one
SMILESCC(C)c1ccc(C2Sc3ccccc3N2CCc2ccccc2)c(=O)c(CCN(C)C)c1
InChIInChI=1S/C29H34N2OS/c1-21(2)23-14-15-25(28(32)24(20-23)17-18-30(3)4)29-31(19-16-22-10-6-5-7-11-22)26-12-8-9-13-27(26)33-29/h5-15,20-21,29H,16-19H2,1-4H3
InChIKeyZYFCEWMLYHRBRP-UHFFFAOYSA-N
XLogP6.13
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one (CID 21459952) is 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is CC(C)c1ccc(C2Sc3ccccc3N2CCc2ccccc2)c(=O)c(CCN(C)C)c1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
The InChIKey is ZYFCEWMLYHRBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2OS/c1-21(2)23-14-15-25(28(32)24(20-23)17-18-30(3)4)29-31(19-16-22-10-6-5-7-11-22)26-12-8-9-13-27(26)33-29/h5-15,20-21,29H,16-19H2,1-4H3.
What are the key properties of 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one?
2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one has a molecular weight of 458.67 g/mol, XLogP of 6.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl]-7-[3-(2-phenylethyl)-2H-1,3-benzothiazol-2-yl]-4-propan-2-ylcyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 21459952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).