(3-chloro-5-methylphenyl)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

C29H30ClN3O4S2 — CID 142601792

IUPAC(3-chloro-5-methylphenyl)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
SMILESCc1cc(Cl)cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5=S)CC4)cc32)c1
InChIInChI=1S/C29H30ClN3O4S2/c1-18-11-19(13-23(30)12-18)16-37-28(36)31(2)25-6-5-21-3-4-22(14-24(21)25)20-7-9-32(10-8-20)26(34)15-33-27(35)17-39-29(33)38/h3-4,7,11-14,25H,5-6,8-10,15-17H2,1-2H3
InChIKeyZWQHDQRNYOWZBU-UHFFFAOYSA-N
MW584.16 g/mol
LogP5.38
Rot. Bonds6

About (3-chloro-5-methylphenyl)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-methylphenyl)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 142601792) has the molecular formula C29H30ClN3O4S2 and a molecular weight of 584.16 g/mol. Its IUPAC name is (3-chloro-5-methylphenyl)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-methylphenyl)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 CID142601792
Molecular FormulaC29H30ClN3O4S2
Molecular Weight584.16 g/mol
Exact Mass583.14
IUPAC Name(3-chloro-5-methylphenyl)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
SMILESCc1cc(Cl)cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5=S)CC4)cc32)c1
InChIInChI=1S/C29H30ClN3O4S2/c1-18-11-19(13-23(30)12-18)16-37-28(36)31(2)25-6-5-21-3-4-22(14-24(21)25)20-7-9-32(10-8-20)26(34)15-33-27(35)17-39-29(33)38/h3-4,7,11-14,25H,5-6,8-10,15-17H2,1-2H3
InChIKeyZWQHDQRNYOWZBU-UHFFFAOYSA-N
XLogP5.38
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.16
LogP ≤ 55.38
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-methylphenyl)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-methylphenyl)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 142601792) is (3-chloro-5-methylphenyl)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-methylphenyl)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-methylphenyl)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(Cl)cc(COC(=O)N(C)C2CCc3ccc(C4=CCN(C(=O)CN5C(=O)CSC5=S)CC4)cc32)c1.
What is the InChIKey of (3-chloro-5-methylphenyl)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 ZWQHDQRNYOWZBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClN3O4S2/c1-18-11-19(13-23(30)12-18)16-37-28(36)31(2)25-6-5-21-3-4-22(14-24(21)25)20-7-9-32(10-8-20)26(34)15-33-27(35)17-39-29(33)38/h3-4,7,11-14,25H,5-6,8-10,15-17H2,1-2H3.
What are the key properties of (3-chloro-5-methylphenyl)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-methylphenyl)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 584.16 g/mol, XLogP of 5.38, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-5-methylphenyl)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 142601792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).