5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid

C23H24N2O5S — CID 118238635

IUPAC5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid
SMILESCC1(C)CC(c2ccc(C(=O)O)cc2)C(C)(C)c2nc(Nc3ccc(C(=O)O)o3)sc21
InChIInChI=1S/C23H24N2O5S/c1-22(2)11-14(12-5-7-13(8-6-12)19(26)27)23(3,4)17-18(22)31-21(25-17)24-16-10-9-15(30-16)20(28)29/h5-10,14H,11H2,1-4H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyIUELOZGGJIGDND-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.62
Rot. Bonds5

About 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid

5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid (PubChem CID 118238635) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid
PubChem CID118238635
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid
SMILESCC1(C)CC(c2ccc(C(=O)O)cc2)C(C)(C)c2nc(Nc3ccc(C(=O)O)o3)sc21
InChIInChI=1S/C23H24N2O5S/c1-22(2)11-14(12-5-7-13(8-6-12)19(26)27)23(3,4)17-18(22)31-21(25-17)24-16-10-9-15(30-16)20(28)29/h5-10,14H,11H2,1-4H3,(H,24,25)(H,26,27)(H,28,29)
InChIKeyIUELOZGGJIGDND-UHFFFAOYSA-N
XLogP5.62
TPSA112.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid?
The IUPAC name of 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid (CID 118238635) is 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid?
The canonical SMILES for 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid is CC1(C)CC(c2ccc(C(=O)O)cc2)C(C)(C)c2nc(Nc3ccc(C(=O)O)o3)sc21.
What is the InChIKey of 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid?
The InChIKey is IUELOZGGJIGDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-22(2)11-14(12-5-7-13(8-6-12)19(26)27)23(3,4)17-18(22)31-21(25-17)24-16-10-9-15(30-16)20(28)29/h5-10,14H,11H2,1-4H3,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid?
5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid has a molecular weight of 440.52 g/mol, XLogP of 5.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid is sourced from PubChem (CID 118238635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).