[3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

C30H30F3N3O4S2 — CID 142601889

About [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate

[3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 142601889) has the molecular formula C30H30F3N3O4S2 and a molecular weight of 617.72 g/mol. Its IUPAC name is [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

• Compound Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
• PubChem CID: 142601889
• Molecular Formula: C30H30F3N3O4S2
• Molecular Weight: 617.72 g/mol
• Exact Mass: 617.16
• IUPAC Name: [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
• SMILES: Cc1cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5=S)CC4)cc32)cc(C(F)(F)F)c1
• InChI: InChI=1S/C30H30F3N3O4S2/c1-18-11-19(13-23(12-18)30(31,32)33)16-40-28(39)34(2)25-6-5-21-3-4-22(14-24(21)25)20-7-9-35(10-8-20)26(37)15-36-27(38)17-42-29(36)41/h3-4,7,11-14,25H,5-6,8-10,15-17H2,1-2H3
• InChIKey: MHLBNAQIDIVVBI-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 70.16 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.72
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'rhod_sat_A(33)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The IUPAC name of [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate (CID 142601889) is [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate.

What is the SMILES notation for [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The canonical SMILES for [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is Cc1cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5=S)CC4)cc32)cc(C(F)(F)F)c1.

What is the InChIKey of [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

The InChIKey is MHLBNAQIDIVVBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O4S2/c1-18-11-19(13-23(12-18)30(31,32)33)16-40-28(39)34(2)25-6-5-21-3-4-22(14-24(21)25)20-7-9-35(10-8-20)26(37)15-36-27(38)17-42-29(36)41/h3-4,7,11-14,25H,5-6,8-10,15-17H2,1-2H3.

What are the key properties of [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate?

[3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 617.72 g/mol, XLogP of 5.75, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [3-methyl-5-(trifluoromethyl)phenyl]methyl N-methyl-N-[6-[1-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)acetyl]-3,6-dihydro-2H-pyridin-4-yl]-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 142601889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).