(E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid

C26H28N2O5S2 — CID 23106378

IUPAC(E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid
SMILESCCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1
InChIInChI=1S/C26H28N2O5S2/c1-4-28(35(31,32)26-27-18(3)16-34-26)23-13-20-6-5-7-21(20)14-24(23)33-15-22-10-8-19(12-17(22)2)9-11-25(29)30/h8-14,16H,4-7,15H2,1-3H3,(H,29,30)/b11-9+
InChIKeyDDLJQEGSEXJDMR-PKNBQFBNSA-N
MW512.65 g/mol
LogP5.14
Rot. Bonds9

About (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 23106378) has the molecular formula C26H28N2O5S2 and a molecular weight of 512.65 g/mol. Its IUPAC name is (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid
PubChem CID23106378
Molecular FormulaC26H28N2O5S2
Molecular Weight512.65 g/mol
Exact Mass512.14
IUPAC Name(E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid
SMILESCCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1
InChIInChI=1S/C26H28N2O5S2/c1-4-28(35(31,32)26-27-18(3)16-34-26)23-13-20-6-5-7-21(20)14-24(23)33-15-22-10-8-19(12-17(22)2)9-11-25(29)30/h8-14,16H,4-7,15H2,1-3H3,(H,29,30)/b11-9+
InChIKeyDDLJQEGSEXJDMR-PKNBQFBNSA-N
XLogP5.14
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.65
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid (CID 23106378) is (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid is CCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1.
What is the InChIKey of (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is DDLJQEGSEXJDMR-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H28N2O5S2/c1-4-28(35(31,32)26-27-18(3)16-34-26)23-13-20-6-5-7-21(20)14-24(23)33-15-22-10-8-19(12-17(22)2)9-11-25(29)30/h8-14,16H,4-7,15H2,1-3H3,(H,29,30)/b11-9+.
What are the key properties of (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 512.65 g/mol, XLogP of 5.14, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[6-[ethyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 23106378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).