(3-chloro-5-fluorophenyl)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

C28H27ClFN3O4S2 — CID 146605370

IUPAC(3-chloro-5-fluorophenyl)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(F)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C28H27ClFN3O4S2/c1-31(27(36)37-15-17-10-21(29)13-22(30)11-17)24-5-4-19-2-3-20(12-23(19)24)18-6-8-32(9-7-18)25(34)14-33-26(35)16-39-28(33)38/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3
InChIKeyFMQRBMZEHSAXHH-UHFFFAOYSA-N
MW588.13 g/mol
LogP5.21
Rot. Bonds6

About (3-chloro-5-fluorophenyl)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-fluorophenyl)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 146605370) has the molecular formula C28H27ClFN3O4S2 and a molecular weight of 588.13 g/mol. Its IUPAC name is (3-chloro-5-fluorophenyl)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-fluorophenyl)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 CID146605370
Molecular FormulaC28H27ClFN3O4S2
Molecular Weight588.13 g/mol
Exact Mass587.11
IUPAC Name(3-chloro-5-fluorophenyl)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(F)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C28H27ClFN3O4S2/c1-31(27(36)37-15-17-10-21(29)13-22(30)11-17)24-5-4-19-2-3-20(12-23(19)24)18-6-8-32(9-7-18)25(34)14-33-26(35)16-39-28(33)38/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3
InChIKeyFMQRBMZEHSAXHH-UHFFFAOYSA-N
XLogP5.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.13
LogP ≤ 55.21
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-fluorophenyl)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-fluorophenyl)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 146605370) is (3-chloro-5-fluorophenyl)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-fluorophenyl)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-fluorophenyl)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(F)cc(Cl)c1)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21.
What is the InChIKey of (3-chloro-5-fluorophenyl)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 FMQRBMZEHSAXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4S2/c1-31(27(36)37-15-17-10-21(29)13-22(30)11-17)24-5-4-19-2-3-20(12-23(19)24)18-6-8-32(9-7-18)25(34)14-33-26(35)16-39-28(33)38/h2-3,6,10-13,24H,4-5,7-9,14-16H2,1H3.
What are the key properties of (3-chloro-5-fluorophenyl)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-fluorophenyl)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 588.13 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-fluorophenyl)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 146605370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).