4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

C25H26N2O6S2 — CID 24772126

IUPAC4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC2CCO2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1
InChIInChI=1S/C25H26N2O6S2/c1-16-15-34-25(26-16)35(30,31)27(13-21-9-10-32-21)22-11-19-3-2-4-20(19)12-23(22)33-14-17-5-7-18(8-6-17)24(28)29/h5-8,11-12,15,21H,2-4,9-10,13-14H2,1H3,(H,28,29)
InChIKeyVVRCZWZRPYFDCX-UHFFFAOYSA-N
MW514.63 g/mol
LogP4.20
Rot. Bonds9

About 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid

4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 24772126) has the molecular formula C25H26N2O6S2 and a molecular weight of 514.63 g/mol. Its IUPAC name is 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.

Molecular Properties

Compound Name4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID24772126
Molecular FormulaC25H26N2O6S2
Molecular Weight514.63 g/mol
Exact Mass514.12
IUPAC Name4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(CC2CCO2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1
InChIInChI=1S/C25H26N2O6S2/c1-16-15-34-25(26-16)35(30,31)27(13-21-9-10-32-21)22-11-19-3-2-4-20(19)12-23(22)33-14-17-5-7-18(8-6-17)24(28)29/h5-8,11-12,15,21H,2-4,9-10,13-14H2,1H3,(H,28,29)
InChIKeyVVRCZWZRPYFDCX-UHFFFAOYSA-N
XLogP4.20
TPSA106.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The IUPAC name of 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 24772126) is 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid.
What is the SMILES notation for 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The canonical SMILES for 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is Cc1csc(S(=O)(=O)N(CC2CCO2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1.
What is the InChIKey of 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is VVRCZWZRPYFDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N2O6S2/c1-16-15-34-25(26-16)35(30,31)27(13-21-9-10-32-21)22-11-19-3-2-4-20(19)12-23(22)33-14-17-5-7-18(8-6-17)24(28)29/h5-8,11-12,15,21H,2-4,9-10,13-14H2,1H3,(H,28,29).
What are the key properties of 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 514.63 g/mol, XLogP of 4.20, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(oxetan-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 24772126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).