pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

C19H19N3O3S2 — CID 163460836

IUPACpyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(NC(=S)C2=NC(C(=O)OCc3cccnc3)CS2)c(C)c1
InChIInChI=1S/C19H19N3O3S2/c1-12-8-14(24-2)5-6-15(12)21-17(26)18-22-16(11-27-18)19(23)25-10-13-4-3-7-20-9-13/h3-9,16H,10-11H2,1-2H3,(H,21,26)
InChIKeyBOKHAOHVXZVDFU-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.40
Rot. Bonds6

About pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate

pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (PubChem CID 163460836) has the molecular formula C19H19N3O3S2 and a molecular weight of 401.51 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
PubChem CID163460836
Molecular FormulaC19H19N3O3S2
Molecular Weight401.51 g/mol
Exact Mass401.09
IUPAC Namepyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate
SMILESCOc1ccc(NC(=S)C2=NC(C(=O)OCc3cccnc3)CS2)c(C)c1
InChIInChI=1S/C19H19N3O3S2/c1-12-8-14(24-2)5-6-15(12)21-17(26)18-22-16(11-27-18)19(23)25-10-13-4-3-7-20-9-13/h3-9,16H,10-11H2,1-2H3,(H,21,26)
InChIKeyBOKHAOHVXZVDFU-UHFFFAOYSA-N
XLogP3.40
TPSA72.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The IUPAC name of pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate (CID 163460836) is pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate.
What is the SMILES notation for pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The canonical SMILES for pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is COc1ccc(NC(=S)C2=NC(C(=O)OCc3cccnc3)CS2)c(C)c1.
What is the InChIKey of pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
The InChIKey is BOKHAOHVXZVDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O3S2/c1-12-8-14(24-2)5-6-15(12)21-17(26)18-22-16(11-27-18)19(23)25-10-13-4-3-7-20-9-13/h3-9,16H,10-11H2,1-2H3,(H,21,26).
What are the key properties of pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate?
pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate has a molecular weight of 401.51 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2-[(4-methoxy-2-methylphenyl)carbamothioyl]-4,5-dihydro-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 163460836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).