2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone

C25H23NO4S — CID 159132459

IUPAC2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2cccc(-c3nc4ccccc4s3)c2C)cc(OC)c1OC
InChIInChI=1S/C25H23NO4S/c1-15-16(8-7-9-18(15)25-26-19-10-5-6-11-23(19)31-25)12-20(27)17-13-21(28-2)24(30-4)22(14-17)29-3/h5-11,13-14H,12H2,1-4H3
InChIKeyKHBLUGRSGXBMFQ-UHFFFAOYSA-N
MW433.53 g/mol
LogP5.72
Rot. Bonds7

About 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone

2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone (PubChem CID 159132459) has the molecular formula C25H23NO4S and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
PubChem CID159132459
Molecular FormulaC25H23NO4S
Molecular Weight433.53 g/mol
Exact Mass433.13
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone
SMILESCOc1cc(C(=O)Cc2cccc(-c3nc4ccccc4s3)c2C)cc(OC)c1OC
InChIInChI=1S/C25H23NO4S/c1-15-16(8-7-9-18(15)25-26-19-10-5-6-11-23(19)31-25)12-20(27)17-13-21(28-2)24(30-4)22(14-17)29-3/h5-11,13-14H,12H2,1-4H3
InChIKeyKHBLUGRSGXBMFQ-UHFFFAOYSA-N
XLogP5.72
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.53
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone (CID 159132459) is 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone is COc1cc(C(=O)Cc2cccc(-c3nc4ccccc4s3)c2C)cc(OC)c1OC.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
The InChIKey is KHBLUGRSGXBMFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO4S/c1-15-16(8-7-9-18(15)25-26-19-10-5-6-11-23(19)31-25)12-20(27)17-13-21(28-2)24(30-4)22(14-17)29-3/h5-11,13-14H,12H2,1-4H3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone?
2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone has a molecular weight of 433.53 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)-2-methylphenyl]-1-(3,4,5-trimethoxyphenyl)ethanone is sourced from PubChem (CID 159132459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).