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

C24H28N2O5S — CID 118243753

IUPAC5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid
SMILESCC(O)(O)c1ccc(N(c2ccc(C(=O)O)o2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H28N2O5S/c1-22(2)12-13-23(3,4)19-18(22)25-21(32-19)26(17-11-10-16(31-17)20(27)28)15-8-6-14(7-9-15)24(5,29)30/h6-11,29-30H,12-13H2,1-5H3,(H,27,28)
InChIKeyNSGIEDBRZWAJJV-UHFFFAOYSA-N
MW456.56 g/mol
LogP5.41
Rot. Bonds5

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

5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid (PubChem CID 118243753) has the molecular formula C24H28N2O5S and a molecular weight of 456.56 g/mol. Its IUPAC name is 5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid
PubChem CID118243753
Molecular FormulaC24H28N2O5S
Molecular Weight456.56 g/mol
Exact Mass456.17
IUPAC Name5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid
SMILESCC(O)(O)c1ccc(N(c2ccc(C(=O)O)o2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C24H28N2O5S/c1-22(2)12-13-23(3,4)19-18(22)25-21(32-19)26(17-11-10-16(31-17)20(27)28)15-8-6-14(7-9-15)24(5,29)30/h6-11,29-30H,12-13H2,1-5H3,(H,27,28)
InChIKeyNSGIEDBRZWAJJV-UHFFFAOYSA-N
XLogP5.41
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.56
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,1-dihydroxyethyl)-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-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid (CID 118243753) is 5-[4-(1,1-dihydroxyethyl)-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-(1,1-dihydroxyethyl)-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-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid is CC(O)(O)c1ccc(N(c2ccc(C(=O)O)o2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid?
The InChIKey is NSGIEDBRZWAJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O5S/c1-22(2)12-13-23(3,4)19-18(22)25-21(32-19)26(17-11-10-16(31-17)20(27)28)15-8-6-14(7-9-15)24(5,29)30/h6-11,29-30H,12-13H2,1-5H3,(H,27,28).
What are the key properties of 5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid?
5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid has a molecular weight of 456.56 g/mol, XLogP of 5.41, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(1,1-dihydroxyethyl)-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino]furan-2-carboxylic acid is sourced from PubChem (CID 118243753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).