4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid

C26H22N2O4S — CID 91114507

IUPAC4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid
SMILESCc1c(Cc2sc(=O)[nH]c2O)cc(C)c2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22N2O4S/c1-14-11-18(12-21-24(29)27-26(32)33-21)15(2)22-19-5-3-4-6-20(19)28(23(14)22)13-16-7-9-17(10-8-16)25(30)31/h3-11,29H,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyLSJWDTQIBJXBQD-UHFFFAOYSA-N
MW458.54 g/mol
LogP5.20
Rot. Bonds5

About 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid

4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid (PubChem CID 91114507) has the molecular formula C26H22N2O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid
PubChem CID91114507
Molecular FormulaC26H22N2O4S
Molecular Weight458.54 g/mol
Exact Mass458.13
IUPAC Name4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid
SMILESCc1c(Cc2sc(=O)[nH]c2O)cc(C)c2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C26H22N2O4S/c1-14-11-18(12-21-24(29)27-26(32)33-21)15(2)22-19-5-3-4-6-20(19)28(23(14)22)13-16-7-9-17(10-8-16)25(30)31/h3-11,29H,12-13H2,1-2H3,(H,27,32)(H,30,31)
InChIKeyLSJWDTQIBJXBQD-UHFFFAOYSA-N
XLogP5.20
TPSA95.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.54
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?
The IUPAC name of 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid (CID 91114507) is 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid is Cc1c(Cc2sc(=O)[nH]c2O)cc(C)c2c1c1ccccc1n2Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?
The InChIKey is LSJWDTQIBJXBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O4S/c1-14-11-18(12-21-24(29)27-26(32)33-21)15(2)22-19-5-3-4-6-20(19)28(23(14)22)13-16-7-9-17(10-8-16)25(30)31/h3-11,29H,12-13H2,1-2H3,(H,27,32)(H,30,31).
What are the key properties of 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid?
4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid has a molecular weight of 458.54 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-[(4-hydroxy-2-oxo-3H-1,3-thiazol-5-yl)methyl]-1,4-dimethylcarbazol-9-yl]methyl]benzoic acid is sourced from PubChem (CID 91114507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).