(2,5-dichlorophenyl)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

C28H27Cl2N3O4S2 — CID 146604932

IUPAC(2,5-dichlorophenyl)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)ccc1Cl)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C28H27Cl2N3O4S2/c1-31(27(36)37-15-20-12-21(29)5-6-23(20)30)24-7-4-18-2-3-19(13-22(18)24)17-8-10-32(11-9-17)25(34)14-33-26(35)16-39-28(33)38/h2-3,5-6,8,12-13,24H,4,7,9-11,14-16H2,1H3
InChIKeyCGOYVLUMIDMGEZ-UHFFFAOYSA-N
MW604.58 g/mol
LogP5.73
Rot. Bonds6

About (2,5-dichlorophenyl)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

(2,5-dichlorophenyl)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 146604932) has the molecular formula C28H27Cl2N3O4S2 and a molecular weight of 604.58 g/mol. Its IUPAC name is (2,5-dichlorophenyl)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(2,5-dichlorophenyl)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 CID146604932
Molecular FormulaC28H27Cl2N3O4S2
Molecular Weight604.58 g/mol
Exact Mass603.08
IUPAC Name(2,5-dichlorophenyl)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)ccc1Cl)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21
InChIInChI=1S/C28H27Cl2N3O4S2/c1-31(27(36)37-15-20-12-21(29)5-6-23(20)30)24-7-4-18-2-3-19(13-22(18)24)17-8-10-32(11-9-17)25(34)14-33-26(35)16-39-28(33)38/h2-3,5-6,8,12-13,24H,4,7,9-11,14-16H2,1H3
InChIKeyCGOYVLUMIDMGEZ-UHFFFAOYSA-N
XLogP5.73
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.58
LogP ≤ 55.73
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 (2,5-dichlorophenyl)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 (2,5-dichlorophenyl)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 146604932) is (2,5-dichlorophenyl)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 (2,5-dichlorophenyl)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 (2,5-dichlorophenyl)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)ccc1Cl)C1CCc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc21.
What is the InChIKey of (2,5-dichlorophenyl)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 CGOYVLUMIDMGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2N3O4S2/c1-31(27(36)37-15-20-12-21(29)5-6-23(20)30)24-7-4-18-2-3-19(13-22(18)24)17-8-10-32(11-9-17)25(34)14-33-26(35)16-39-28(33)38/h2-3,5-6,8,12-13,24H,4,7,9-11,14-16H2,1H3.
What are the key properties of (2,5-dichlorophenyl)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?
(2,5-dichlorophenyl)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 604.58 g/mol, XLogP of 5.73, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dichlorophenyl)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 146604932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).