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

C28H30N2O6S2 — CID 143493108

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

(E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (PubChem CID 143493108) has the molecular formula C28H30N2O6S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is (E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(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-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
• PubChem CID: 143493108
• Molecular Formula: C28H30N2O6S2
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.15
• IUPAC Name: (E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
• SMILES: Cc1csc(S(=O)(=O)N(CC2(C)COC2)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)n1
• InChI: InChI=1S/C28H30N2O6S2/c1-19-15-37-27(29-19)38(33,34)30(16-28(2)17-35-18-28)24-12-22-4-3-5-23(22)13-25(24)36-14-21-8-6-20(7-9-21)10-11-26(31)32/h6-13,15H,3-5,14,16-18H2,1-2H3,(H,31,32)/b11-10+
• InChIKey: AQVHTGOLKHUTCJ-ZHACJKMWSA-N
• XLogP: 4.85
• TPSA: 106.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-[(3-methyloxetan-3-yl)methyl-[(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-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid (CID 143493108) is (E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(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-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(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-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(4-methyl-1,3-thiazol-2-yl)sulfonyl]amino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid is Cc1csc(S(=O)(=O)N(CC2(C)COC2)c2cc3c(cc2OCc2ccc(/C=C/C(=O)O)cc2)CCC3)n1.

What is the InChIKey of (E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(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 AQVHTGOLKHUTCJ-ZHACJKMWSA-N. The full InChI is InChI=1S/C28H30N2O6S2/c1-19-15-37-27(29-19)38(33,34)30(16-28(2)17-35-18-28)24-12-22-4-3-5-23(22)13-25(24)36-14-21-8-6-20(7-9-21)10-11-26(31)32/h6-13,15H,3-5,14,16-18H2,1-2H3,(H,31,32)/b11-10+.

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

(E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(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 554.69 g/mol, XLogP of 4.85, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[[6-[(3-methyloxetan-3-yl)methyl-[(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 143493108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).