potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid

C26H29KN2O5S2 — CID 173001297

IUPACpotassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCc1csc(S(=O)(=O)N(c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)C(C)C)n1.[H-].[K+]
InChIInChI=1S/C26H28N2O5S2.K.H/c1-17(2)28(35(31,32)26-27-18(3)16-34-26)23-13-21-5-4-6-22(21)14-24(23)33-15-20-9-7-19(8-10-20)11-12-25(29)30;;/h7-14,16-17H,4-6,15H2,1-3H3,(H,29,30);;/q;+1;-1/b12-11+;;
InChIKeyOFLIKLUCEOSUPM-YHPRVSEPSA-N
MW552.76 g/mol
LogP2.34
Rot. Bonds9

About potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid

potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 173001297) has the molecular formula C26H29KN2O5S2 and a molecular weight of 552.76 g/mol. Its IUPAC name is potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Namepotassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID173001297
Molecular FormulaC26H29KN2O5S2
Molecular Weight552.76 g/mol
Exact Mass552.12
IUPAC Namepotassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESCc1csc(S(=O)(=O)N(c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)C(C)C)n1.[H-].[K+]
InChIInChI=1S/C26H28N2O5S2.K.H/c1-17(2)28(35(31,32)26-27-18(3)16-34-26)23-13-21-5-4-6-22(21)14-24(23)33-15-20-9-7-19(8-10-20)11-12-25(29)30;;/h7-14,16-17H,4-6,15H2,1-3H3,(H,29,30);;/q;+1;-1/b12-11+;;
InChIKeyOFLIKLUCEOSUPM-YHPRVSEPSA-N
XLogP2.34
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.76
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 173001297) is potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is Cc1csc(S(=O)(=O)N(c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)C(C)C)n1.[H-].[K+].
What is the InChIKey of potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is OFLIKLUCEOSUPM-YHPRVSEPSA-N. The full InChI is InChI=1S/C26H28N2O5S2.K.H/c1-17(2)28(35(31,32)26-27-18(3)16-34-26)23-13-21-5-4-6-22(21)14-24(23)33-15-20-9-7-19(8-10-20)11-12-25(29)30;;/h7-14,16-17H,4-6,15H2,1-3H3,(H,29,30);;/q;+1;-1/b12-11+;;.
What are the key properties of potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 552.76 g/mol, XLogP of 2.34, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 173001297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).