methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

C12H9Cl2N3O3S — CID 104986172

IUPACmethyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)c2cc(Cl)ncc2Cl)n1
InChIInChI=1S/C12H9Cl2N3O3S/c1-20-10(18)2-6-5-21-12(16-6)17-11(19)7-3-9(14)15-4-8(7)13/h3-5H,2H2,1H3,(H,16,17,19)
InChIKeyVFTZCKCZNXZOOA-UHFFFAOYSA-N
MW346.20 g/mol
LogP2.81
Rot. Bonds4

About methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 104986172) has the molecular formula C12H9Cl2N3O3S and a molecular weight of 346.20 g/mol. Its IUPAC name is methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID104986172
Molecular FormulaC12H9Cl2N3O3S
Molecular Weight346.20 g/mol
Exact Mass344.97
IUPAC Namemethyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)c2cc(Cl)ncc2Cl)n1
InChIInChI=1S/C12H9Cl2N3O3S/c1-20-10(18)2-6-5-21-12(16-6)17-11(19)7-3-9(14)15-4-8(7)13/h3-5H,2H2,1H3,(H,16,17,19)
InChIKeyVFTZCKCZNXZOOA-UHFFFAOYSA-N
XLogP2.81
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.20
LogP ≤ 52.81
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

methyl 2-[2-[(2-chloro-5-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 106502724
methyl 2-[2-[(2,5-dihydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 107725368
methyl 2-[2-[(2,4-dioxo-1H-pyrimidine-5-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 43405890
methyl 2-[2-[(5-bromo-2-hydroxybenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 78798579
methyl 2-[2-[(1-methylimidazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 113264976
methyl 2-[2-[(6-methoxypyridine-3-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 38985431
methyl 2-[2-(2,4,6-trichloroanilino)-1,3-thiazol-4-yl]acetate
CID 80574111
methyl 2-[2-[[2-(trifluoromethyl)benzoyl]amino]-1,3-thiazol-4-yl]acetate
CID 86978228
methyl 2-[2-(3-methoxypropanoylamino)-1,3-thiazol-4-yl]acetate
CID 62589885
methyl 2-[2-[(3-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 35569810
2-[2-[(2-chloro-4-methylbenzoyl)amino]-1,3-thiazol-4-yl]acetic acid
CID 106860455
ethyl 2-[2-[(2-chloro-5-nitrobenzoyl)amino]-1,3-thiazol-4-yl]acetate
CID 5167153

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate (CID 104986172) is methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)c2cc(Cl)ncc2Cl)n1.
What is the InChIKey of methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is VFTZCKCZNXZOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3S/c1-20-10(18)2-6-5-21-12(16-6)17-11(19)7-3-9(14)15-4-8(7)13/h3-5H,2H2,1H3,(H,16,17,19).
What are the key properties of methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 346.20 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[(2,5-dichloropyridine-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 104986172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).