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

C27H28N2O5S2 — CID 23106349

IUPAC(E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESC=CCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1
InChIInChI=1S/C27H28N2O5S2/c1-4-12-29(36(32,33)27-28-19(3)17-35-27)24-14-21-6-5-7-22(21)15-25(24)34-16-23-10-8-20(13-18(23)2)9-11-26(30)31/h4,8-11,13-15,17H,1,5-7,12,16H2,2-3H3,(H,30,31)/b11-9+
InChIKeyNYGUNMGSSLYLRI-PKNBQFBNSA-N
MW524.66 g/mol
LogP5.31
Rot. Bonds10

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

(E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 23106349) has the molecular formula C27H28N2O5S2 and a molecular weight of 524.66 g/mol. Its IUPAC name is (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID23106349
Molecular FormulaC27H28N2O5S2
Molecular Weight524.66 g/mol
Exact Mass524.14
IUPAC Name(E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESC=CCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1
InChIInChI=1S/C27H28N2O5S2/c1-4-12-29(36(32,33)27-28-19(3)17-35-27)24-14-21-6-5-7-22(21)15-25(24)34-16-23-10-8-20(13-18(23)2)9-11-26(30)31/h4,8-11,13-15,17H,1,5-7,12,16H2,2-3H3,(H,30,31)/b11-9+
InChIKeyNYGUNMGSSLYLRI-PKNBQFBNSA-N
XLogP5.31
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.66
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic 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 (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 23106349) is (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is C=CCN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1.
What is the InChIKey of (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is NYGUNMGSSLYLRI-PKNBQFBNSA-N. The full InChI is InChI=1S/C27H28N2O5S2/c1-4-12-29(36(32,33)27-28-19(3)17-35-27)24-14-21-6-5-7-22(21)15-25(24)34-16-23-10-8-20(13-18(23)2)9-11-26(30)31/h4,8-11,13-15,17H,1,5-7,12,16H2,2-3H3,(H,30,31)/b11-9+.
What are the key properties of (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 524.66 g/mol, XLogP of 5.31, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-methyl-4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-prop-2-enylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23106349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).