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

C23H26N2O3S — CID 146385076

IUPAC5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
SMILESCc1ccc(N(c2ccc(C(=O)O)o2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C23H26N2O3S/c1-14-6-8-15(9-7-14)25(17-11-10-16(28-17)20(26)27)21-24-18-19(29-21)23(4,5)13-12-22(18,2)3/h6-11H,12-13H2,1-5H3,(H,26,27)
InChIKeyKAGMAOYKSMGEDD-UHFFFAOYSA-N
MW410.54 g/mol
LogP6.56
Rot. Bonds4

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

5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid (PubChem CID 146385076) has the molecular formula C23H26N2O3S and a molecular weight of 410.54 g/mol. Its IUPAC name is 5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid.

Molecular Properties

Compound Name5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
PubChem CID146385076
Molecular FormulaC23H26N2O3S
Molecular Weight410.54 g/mol
Exact Mass410.17
IUPAC Name5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid
SMILESCc1ccc(N(c2ccc(C(=O)O)o2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1
InChIInChI=1S/C23H26N2O3S/c1-14-6-8-15(9-7-14)25(17-11-10-16(28-17)20(26)27)21-24-18-19(29-21)23(4,5)13-12-22(18,2)3/h6-11H,12-13H2,1-5H3,(H,26,27)
InChIKeyKAGMAOYKSMGEDD-UHFFFAOYSA-N
XLogP6.56
TPSA66.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.54
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-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-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid (CID 146385076) is 5-(4-methyl-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-methyl-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-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid is Cc1ccc(N(c2ccc(C(=O)O)o2)c2nc3c(s2)C(C)(C)CCC3(C)C)cc1.
What is the InChIKey of 5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid?
The InChIKey is KAGMAOYKSMGEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O3S/c1-14-6-8-15(9-7-14)25(17-11-10-16(28-17)20(26)27)21-24-18-19(29-21)23(4,5)13-12-22(18,2)3/h6-11H,12-13H2,1-5H3,(H,26,27).
What are the key properties of 5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid?
5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid has a molecular weight of 410.54 g/mol, XLogP of 6.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-N-(4,4,7,7-tetramethyl-5,6-dihydro-1,3-benzothiazol-2-yl)anilino)furan-2-carboxylic acid is sourced from PubChem (CID 146385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).