4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid

C20H23NO2S — CID 123247240

IUPAC4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2sc(C=Cc3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C20H23NO2S/c1-19(2)11-12-20(3,4)17-16(19)21-15(24-17)10-7-13-5-8-14(9-6-13)18(22)23/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyYPWIOCIGEUVMKP-UHFFFAOYSA-N
MW341.48 g/mol
LogP5.36
Rot. Bonds3

About 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid

4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid (PubChem CID 123247240) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
PubChem CID123247240
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
SMILESCC1(C)CCC(C)(C)c2sc(C=Cc3ccc(C(=O)O)cc3)nc21
InChIInChI=1S/C20H23NO2S/c1-19(2)11-12-20(3,4)17-16(19)21-15(24-17)10-7-13-5-8-14(9-6-13)18(22)23/h5-10H,11-12H2,1-4H3,(H,22,23)
InChIKeyYPWIOCIGEUVMKP-UHFFFAOYSA-N
XLogP5.36
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid with MolForge

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Related Compounds

4-[methyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]benzoic acid
CID 118243725
4-[(Z)-2-[4-[(E)-2-(4-carboxyphenyl)ethenyl]phenyl]ethenyl]benzoic acid
CID 67828586
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184
5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
CID 118238636
4-[(E)-2-(4,4,7,7-tetramethyl-5,6-dihydro-1-benzothiophen-2-yl)prop-1-enyl]benzoic acid
CID 6439763
4-[(E)-2-[5-[5-[(E)-2-(4-methylphenyl)ethenyl]thiophen-2-yl]thiophen-2-yl]ethenyl]benzoic acid
CID 58174933
6-[cyclobutanecarbonyl-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)amino]pyridin-1-ium-3-carboxylic acid
CID 144887607
4-(2-pyridazin-4-ylethenyl)benzoic acid
CID 91941448
4-[2-(6-nitro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid
CID 3302488
4-[2-(5,5,8,8-tetramethyl-3-propan-2-yl-6,7-dihydronaphthalen-2-yl)ethenyl]benzoic acid
CID 66896163
6-[2-(5,5,8,8-tetramethyl-6,7-dihydroquinoxalin-2-yl)ethynyl]pyridine-3-carboxylic acid
CID 164763898
2-[(E)-2-(4-chlorophenyl)ethenyl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 6213121

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid (CID 123247240) is 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid is CC1(C)CCC(C)(C)c2sc(C=Cc3ccc(C(=O)O)cc3)nc21.
What is the InChIKey of 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
The InChIKey is YPWIOCIGEUVMKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-19(2)11-12-20(3,4)17-16(19)21-15(24-17)10-7-13-5-8-14(9-6-13)18(22)23/h5-10H,11-12H2,1-4H3,(H,22,23).
What are the key properties of 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid?
4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid has a molecular weight of 341.48 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)ethenyl]benzoic acid is sourced from PubChem (CID 123247240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).