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

C27H25N3O5S2 — CID 24772128

IUPAC4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(Cc2ccccn2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1
InChIInChI=1S/C27H25N3O5S2/c1-18-17-36-27(29-18)37(33,34)30(15-23-7-2-3-12-28-23)24-13-21-5-4-6-22(21)14-25(24)35-16-19-8-10-20(11-9-19)26(31)32/h2-3,7-14,17H,4-6,15-16H2,1H3,(H,31,32)
InChIKeyFDPMRBOHRPUJPD-UHFFFAOYSA-N
MW535.65 g/mol
LogP5.01
Rot. Bonds9

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

4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (PubChem CID 24772128) has the molecular formula C27H25N3O5S2 and a molecular weight of 535.65 g/mol. Its IUPAC name is 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-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-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
PubChem CID24772128
Molecular FormulaC27H25N3O5S2
Molecular Weight535.65 g/mol
Exact Mass535.12
IUPAC Name4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid
SMILESCc1csc(S(=O)(=O)N(Cc2ccccn2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1
InChIInChI=1S/C27H25N3O5S2/c1-18-17-36-27(29-18)37(33,34)30(15-23-7-2-3-12-28-23)24-13-21-5-4-6-22(21)14-25(24)35-16-19-8-10-20(11-9-19)26(31)32/h2-3,7-14,17H,4-6,15-16H2,1H3,(H,31,32)
InChIKeyFDPMRBOHRPUJPD-UHFFFAOYSA-N
XLogP5.01
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.65
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-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-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid (CID 24772128) is 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-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-(pyridin-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-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is Cc1csc(S(=O)(=O)N(Cc2ccccn2)c2cc3c(cc2OCc2ccc(C(=O)O)cc2)CCC3)n1.
What is the InChIKey of 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
The InChIKey is FDPMRBOHRPUJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O5S2/c1-18-17-36-27(29-18)37(33,34)30(15-23-7-2-3-12-28-23)24-13-21-5-4-6-22(21)14-25(24)35-16-19-8-10-20(11-9-19)26(31)32/h2-3,7-14,17H,4-6,15-16H2,1H3,(H,31,32).
What are the key properties of 4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid?
4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid has a molecular weight of 535.65 g/mol, XLogP of 5.01, 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-(pyridin-2-ylmethyl)amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]benzoic acid is sourced from PubChem (CID 24772128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).