[3-chloro-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

C29H27ClF3N3O4S2 — CID 146605017

IUPAC[3-chloro-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
SMILESCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C29H27ClF3N3O4S2/c1-34(27(39)40-15-17-10-21(29(31,32)33)13-22(30)11-17)24-5-4-19-2-3-20(12-23(19)24)18-6-8-35(9-7-18)25(37)14-36-26(38)16-42-28(36)41/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3
InChIKeyAZMFSFZYGAJFHT-UHFFFAOYSA-N
MW638.13 g/mol
LogP6.09
Rot. Bonds6

About [3-chloro-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-chloro-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 146605017) has the molecular formula C29H27ClF3N3O4S2 and a molecular weight of 638.13 g/mol. Its IUPAC name is [3-chloro-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-chloro-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 CID146605017
Molecular FormulaC29H27ClF3N3O4S2
Molecular Weight638.13 g/mol
Exact Mass637.11
IUPAC Name[3-chloro-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
SMILESCN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C29H27ClF3N3O4S2/c1-34(27(39)40-15-17-10-21(29(31,32)33)13-22(30)11-17)24-5-4-19-2-3-20(12-23(19)24)18-6-8-35(9-7-18)25(37)14-36-26(38)16-42-28(36)41/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3
InChIKeyAZMFSFZYGAJFHT-UHFFFAOYSA-N
XLogP6.09
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.13
LogP ≤ 56.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-chloro-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-chloro-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 146605017) is [3-chloro-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-chloro-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-chloro-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 CN(C(=O)OCc1cc(Cl)cc(C(F)(F)F)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21.
What is the InChIKey of [3-chloro-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 AZMFSFZYGAJFHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClF3N3O4S2/c1-34(27(39)40-15-17-10-21(29(31,32)33)13-22(30)11-17)24-5-4-19-2-3-20(12-23(19)24)18-6-8-35(9-7-18)25(37)14-36-26(38)16-42-28(36)41/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3.
What are the key properties of [3-chloro-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-chloro-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 638.13 g/mol, XLogP of 6.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-chloro-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 146605017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).