[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate

C19H15Cl2N3O3S — CID 25162639

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2nc(Cl)ccc2Cl)cs1
InChIInChI=1S/C19H15Cl2N3O3S/c1-11-4-2-3-5-14(11)23-16(25)8-17-22-12(10-28-17)9-27-19(26)18-13(20)6-7-15(21)24-18/h2-7,10H,8-9H2,1H3,(H,23,25)
InChIKeyMBZNPDOLXUSFEJ-UHFFFAOYSA-N
MW436.32 g/mol
LogP4.69
Rot. Bonds6

About [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate (PubChem CID 25162639) has the molecular formula C19H15Cl2N3O3S and a molecular weight of 436.32 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
PubChem CID25162639
Molecular FormulaC19H15Cl2N3O3S
Molecular Weight436.32 g/mol
Exact Mass435.02
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2nc(Cl)ccc2Cl)cs1
InChIInChI=1S/C19H15Cl2N3O3S/c1-11-4-2-3-5-14(11)23-16(25)8-17-22-12(10-28-17)9-27-19(26)18-13(20)6-7-15(21)24-18/h2-7,10H,8-9H2,1H3,(H,23,25)
InChIKeyMBZNPDOLXUSFEJ-UHFFFAOYSA-N
XLogP4.69
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.32
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-[(3-Carbamoylthiophen-2-yl)amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 9110529
[2-[2-(4-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloro-6-fluorobenzoate
CID 4791578
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 2-chloropyridine-3-carboxylate
CID 2119757
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-(2-chloro-6-fluorophenyl)acetate
CID 25162517
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl pyridine-2-carboxylate
CID 7477474
[2-[2-(2-Methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
CID 16509046
(2-{[(2-Methylphenyl)carbamoyl]methyl}-1,3-thiazol-4-yl)methyl 6-chloropyridine-3-carboxylate
CID 24978738
Tert-butyl 2-(2-chloro-6-ethoxycarbonyl-3-pyridinyl)-1,3-thiazole-4-carboxylate
CID 177464985
{[2-(Ethoxycarbonyl)-5-(4-fluorophenyl)thiophen-3-yl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 4855670
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511353
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate
CID 9115936
[2-(4-Fluorophenyl)-1,3-thiazol-4-yl]methyl 3,4,5-trichloropyridine-2-carboxylate
CID 16509071

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate (CID 25162639) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2nc(Cl)ccc2Cl)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
The InChIKey is MBZNPDOLXUSFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15Cl2N3O3S/c1-11-4-2-3-5-14(11)23-16(25)8-17-22-12(10-28-17)9-27-19(26)18-13(20)6-7-15(21)24-18/h2-7,10H,8-9H2,1H3,(H,23,25).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate has a molecular weight of 436.32 g/mol, XLogP of 4.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 25162639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).