5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid

C23H24N2O5S — CID 118238636

IUPAC5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)O)cc3)c3ccc(C(=O)O)o3)nc21
InChIInChI=1S/C23H24N2O5S/c1-22(2)11-12-23(3,4)18-17(22)24-21(31-18)25(16-10-9-15(30-16)20(28)29)14-7-5-13(6-8-14)19(26)27/h5-10H,11-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyJGBOSRPGANMDTO-UHFFFAOYSA-N
MW440.52 g/mol
LogP5.95
Rot. Bonds5

About 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid

5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid (PubChem CID 118238636) has the molecular formula C23H24N2O5S and a molecular weight of 440.52 g/mol. Its IUPAC name is 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
PubChem CID118238636
Molecular FormulaC23H24N2O5S
Molecular Weight440.52 g/mol
Exact Mass440.14
IUPAC Name5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)O)cc3)c3ccc(C(=O)O)o3)nc21
InChIInChI=1S/C23H24N2O5S/c1-22(2)11-12-23(3,4)18-17(22)24-21(31-18)25(16-10-9-15(30-16)20(28)29)14-7-5-13(6-8-14)19(26)27/h5-10H,11-12H2,1-4H3,(H,26,27)(H,28,29)
InChIKeyJGBOSRPGANMDTO-UHFFFAOYSA-N
XLogP5.95
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.52
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[[5-(4-Carboxyphenyl)-4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl]amino]furan-2-carboxylic acid
CID 118238635
5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid
CID 118243753
5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
CID 146385076

Frequently Asked Questions

What is the IUPAC name of 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid?
The IUPAC name of 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid (CID 118238636) is 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid.
What is the SMILES notation for 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid?
The canonical SMILES for 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid is CC1(C)CCC(C)(C)c2sc(N(c3ccc(C(=O)O)cc3)c3ccc(C(=O)O)o3)nc21.
What is the InChIKey of 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid?
The InChIKey is JGBOSRPGANMDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5S/c1-22(2)11-12-23(3,4)18-17(22)24-21(31-18)25(16-10-9-15(30-16)20(28)29)14-7-5-13(6-8-14)19(26)27/h5-10H,11-12H2,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid?
5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid has a molecular weight of 440.52 g/mol, XLogP of 5.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-carboxy-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid is sourced from PubChem (CID 118238636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).