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

C28H30N2O5S2 — CID 23106365

IUPAC(E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESC=C(C)CN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1
InChIInChI=1S/C28H30N2O5S2/c1-18(2)15-30(37(33,34)28-29-20(4)17-36-28)25-13-22-6-5-7-23(22)14-26(25)35-16-24-10-8-21(12-19(24)3)9-11-27(31)32/h8-14,17H,1,5-7,15-16H2,2-4H3,(H,31,32)/b11-9+
InChIKeyNARMEKHGSVNOBX-PKNBQFBNSA-N
MW538.69 g/mol
LogP5.70
Rot. Bonds10

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

(E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 23106365) has the molecular formula C28H30N2O5S2 and a molecular weight of 538.69 g/mol. Its IUPAC name is (E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
PubChem CID23106365
Molecular FormulaC28H30N2O5S2
Molecular Weight538.69 g/mol
Exact Mass538.16
IUPAC Name(E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
SMILESC=C(C)CN(c1cc2c(cc1OCc1ccc(/C=C/C(=O)O)cc1C)CCC2)S(=O)(=O)c1nc(C)cs1
InChIInChI=1S/C28H30N2O5S2/c1-18(2)15-30(37(33,34)28-29-20(4)17-36-28)25-13-22-6-5-7-23(22)14-26(25)35-16-24-10-8-21(12-19(24)3)9-11-27(31)32/h8-14,17H,1,5-7,15-16H2,2-4H3,(H,31,32)/b11-9+
InChIKeyNARMEKHGSVNOBX-PKNBQFBNSA-N
XLogP5.70
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 55.70
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'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 23106365) is (E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-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-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is C=C(C)CN(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-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
The InChIKey is NARMEKHGSVNOBX-PKNBQFBNSA-N. The full InChI is InChI=1S/C28H30N2O5S2/c1-18(2)15-30(37(33,34)28-29-20(4)17-36-28)25-13-22-6-5-7-23(22)14-26(25)35-16-24-10-8-21(12-19(24)3)9-11-27(31)32/h8-14,17H,1,5-7,15-16H2,2-4H3,(H,31,32)/b11-9+.
What are the key properties of (E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?
(E)-3-[3-methyl-4-[[6-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 538.69 g/mol, XLogP of 5.70, 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-[2-methylprop-2-enyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 23106365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).