2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

C29H30N2O2S2 — CID 3411760

IUPAC2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3c4ccccc4C(C)(c4ccccc4)CC3(C)C)sc2c1
InChIInChI=1S/C29H30N2O2S2/c1-5-33-21-15-16-23-25(17-21)35-27(30-23)34-18-26(32)31-24-14-10-9-13-22(24)29(4,19-28(31,2)3)20-11-7-6-8-12-20/h6-17H,5,18-19H2,1-4H3
InChIKeyMQQXWNZDWZCVSB-UHFFFAOYSA-N
MW502.71 g/mol
LogP7.31
Rot. Bonds6

About 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone

2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (PubChem CID 3411760) has the molecular formula C29H30N2O2S2 and a molecular weight of 502.71 g/mol. Its IUPAC name is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
PubChem CID3411760
Molecular FormulaC29H30N2O2S2
Molecular Weight502.71 g/mol
Exact Mass502.17
IUPAC Name2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone
SMILESCCOc1ccc2nc(SCC(=O)N3c4ccccc4C(C)(c4ccccc4)CC3(C)C)sc2c1
InChIInChI=1S/C29H30N2O2S2/c1-5-33-21-15-16-23-25(17-21)35-27(30-23)34-18-26(32)31-24-14-10-9-13-22(24)29(4,19-28(31,2)3)20-11-7-6-8-12-20/h6-17H,5,18-19H2,1-4H3
InChIKeyMQQXWNZDWZCVSB-UHFFFAOYSA-N
XLogP7.31
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.71
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The IUPAC name of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone (CID 3411760) is 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is CCOc1ccc2nc(SCC(=O)N3c4ccccc4C(C)(c4ccccc4)CC3(C)C)sc2c1.
What is the InChIKey of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
The InChIKey is MQQXWNZDWZCVSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O2S2/c1-5-33-21-15-16-23-25(17-21)35-27(30-23)34-18-26(32)31-24-14-10-9-13-22(24)29(4,19-28(31,2)3)20-11-7-6-8-12-20/h6-17H,5,18-19H2,1-4H3.
What are the key properties of 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone?
2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone has a molecular weight of 502.71 g/mol, XLogP of 7.31, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-ethoxy-1,3-benzothiazol-2-yl)sulfanyl]-1-(2,2,4-trimethyl-4-phenyl-3H-quinolin-1-yl)ethanone is sourced from PubChem (CID 3411760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).