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

C27H30N2O4S2 — CID 163847843

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

(E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 163847843) has the molecular formula C27H30N2O4S2 and a molecular weight of 510.68 g/mol. Its IUPAC name is (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
• PubChem CID: 163847843
• Molecular Formula: C27H30N2O4S2
• Molecular Weight: 510.68 g/mol
• Exact Mass: 510.16
• IUPAC Name: (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
• SMILES: Cc1csc(S(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)n1
• InChI: InChI=1S/C27H30N2O4S2/c1-18(2)15-29(35(32)27-28-19(3)17-34-27)24-13-22-5-4-6-23(22)14-25(24)33-16-21-9-7-20(8-10-21)11-12-26(30)31/h7-14,17-18H,4-6,15-16H2,1-3H3,(H,30,31)/b12-11+
• InChIKey: ORSNILJYKYOFTO-VAWYXSNFSA-N
• XLogP: 5.80
• TPSA: 79.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.68
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 163847843) is (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is Cc1csc(S(=O)N(CC(C)C)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)n1.

What is the InChIKey of (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?

The InChIKey is ORSNILJYKYOFTO-VAWYXSNFSA-N. The full InChI is InChI=1S/C27H30N2O4S2/c1-18(2)15-29(35(32)27-28-19(3)17-34-27)24-13-22-5-4-6-23(22)14-25(24)33-16-21-9-7-20(8-10-21)11-12-26(30)31/h7-14,17-18H,4-6,15-16H2,1-3H3,(H,30,31)/b12-11+.

What are the key properties of (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid?

(E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid has a molecular weight of 510.68 g/mol, XLogP of 5.80, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[6-[2-methylpropyl-[(4-methyl-1,3-thiazol-2-yl)sulfinyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 163847843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).