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

C19H16ClN3O3S — CID 2119757

IUPAC[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccnc2Cl)cs1
InChIInChI=1S/C19H16ClN3O3S/c1-12-5-2-3-7-15(12)23-16(24)9-17-22-13(11-27-17)10-26-19(25)14-6-4-8-21-18(14)20/h2-8,11H,9-10H2,1H3,(H,23,24)
InChIKeySAEQVWVNDPPSSN-UHFFFAOYSA-N
MW401.88 g/mol
LogP4.04
Rot. Bonds6

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

[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate (PubChem CID 2119757) has the molecular formula C19H16ClN3O3S and a molecular weight of 401.88 g/mol. Its IUPAC name is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
PubChem CID2119757
Molecular FormulaC19H16ClN3O3S
Molecular Weight401.88 g/mol
Exact Mass401.06
IUPAC Name[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate
SMILESCc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccnc2Cl)cs1
InChIInChI=1S/C19H16ClN3O3S/c1-12-5-2-3-7-15(12)23-16(24)9-17-22-13(11-27-17)10-26-19(25)14-6-4-8-21-18(14)20/h2-8,11H,9-10H2,1H3,(H,23,24)
InChIKeySAEQVWVNDPPSSN-UHFFFAOYSA-N
XLogP4.04
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.88
LogP ≤ 54.04
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] 2-chloropyridine-3-carboxylate
CID 2527198
Ethyl 5-(2-(2-chloro-4-pyridinyl)-1,3-thiazol-4-yl)-2-methyl-6-oxo-1,6-dihydro-3-pyridinecarboxylate
CID 10068087
ethyl 6-oxo-2-(phenylmethoxymethyl)-5-(2-pyridin-4-yl-1,3-thiazol-4-yl)-1H-pyridine-3-carboxylate
CID 10366345
[(4-Phenyl-1,3-thiazol-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2361839
Ethyl 2-({2-[(4-methylphenyl)amino]-2-oxoethyl}thio)nicotinate
CID 3622783
1-{[3-(Ethoxycarbonyl)-5-phenylthiophen-2-yl]carbamoyl}ethyl 2-chloropyridine-3-carboxylate
CID 4026000
[2-[(3-Methoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2636053
[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
{4-oxo-1H,4H-thieno[3,2-d]pyrimidin-2-yl}methyl 6-chloropyridine-3-carboxylate
CID 135746074
Ethyl 2-[[2-[4-(4-methylphenyl)-2-pyridin-3-yl-1,3-thiazol-5-yl]acetyl]amino]benzoate
CID 2420878

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate (CID 2119757) is [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate is Cc1ccccc1NC(=O)Cc1nc(COC(=O)c2cccnc2Cl)cs1.
What is the InChIKey of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate?
The InChIKey is SAEQVWVNDPPSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3S/c1-12-5-2-3-7-15(12)23-16(24)9-17-22-13(11-27-17)10-26-19(25)14-6-4-8-21-18(14)20/h2-8,11H,9-10H2,1H3,(H,23,24).
What are the key properties of [2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate?
[2-[2-(2-methylanilino)-2-oxoethyl]-1,3-thiazol-4-yl]methyl 2-chloropyridine-3-carboxylate has a molecular weight of 401.88 g/mol, XLogP of 4.04, 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 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2119757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).