(3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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

C29H29Cl2N3O4S2 — CID 142601872

IUPAC(3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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
SMILESCC1Cc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc2C1N(C)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H29Cl2N3O4S2/c1-17-9-21-4-3-20(19-5-7-33(8-6-19)25(35)14-34-26(36)16-40-29(34)39)12-24(21)27(17)32(2)28(37)38-15-18-10-22(30)13-23(31)11-18/h3-5,10-13,17,27H,6-9,14-16H2,1-2H3
InChIKeyDNMVCXAPKCVGQQ-UHFFFAOYSA-N
MW618.61 g/mol
LogP5.97
Rot. Bonds6

About (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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

(3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 142601872) has the molecular formula C29H29Cl2N3O4S2 and a molecular weight of 618.61 g/mol. Its IUPAC name is (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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(3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 CID142601872
Molecular FormulaC29H29Cl2N3O4S2
Molecular Weight618.61 g/mol
Exact Mass617.10
IUPAC Name(3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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
SMILESCC1Cc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc2C1N(C)C(=O)OCc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C29H29Cl2N3O4S2/c1-17-9-21-4-3-20(19-5-7-33(8-6-19)25(35)14-34-26(36)16-40-29(34)39)12-24(21)27(17)32(2)28(37)38-15-18-10-22(30)13-23(31)11-18/h3-5,10-13,17,27H,6-9,14-16H2,1-2H3
InChIKeyDNMVCXAPKCVGQQ-UHFFFAOYSA-N
XLogP5.97
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.61
LogP ≤ 55.97
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 (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 142601872) is (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 CC1Cc2ccc(C3=CCN(C(=O)CN4C(=O)CSC4=S)CC3)cc2C1N(C)C(=O)OCc1cc(Cl)cc(Cl)c1.
What is the InChIKey of (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 DNMVCXAPKCVGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N3O4S2/c1-17-9-21-4-3-20(19-5-7-33(8-6-19)25(35)14-34-26(36)16-40-29(34)39)12-24(21)27(17)32(2)28(37)38-15-18-10-22(30)13-23(31)11-18/h3-5,10-13,17,27H,6-9,14-16H2,1-2H3.
What are the key properties of (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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?
(3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 618.61 g/mol, XLogP of 5.97, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dichlorophenyl)methyl N-methyl-N-[2-methyl-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 142601872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).