[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C22H16ClN3O3S — CID 23935183

IUPAC[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Cl)nc4)cc3)sc2c1
InChIInChI=1S/C22H16ClN3O3S/c1-13-2-8-17-18(10-13)30-21(26-17)14-3-6-16(7-4-14)25-20(27)12-29-22(28)15-5-9-19(23)24-11-15/h2-11H,12H2,1H3,(H,25,27)
InChIKeyYEMORUKUOGKULD-UHFFFAOYSA-N
MW437.91 g/mol
LogP5.12
Rot. Bonds5

About [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 23935183) has the molecular formula C22H16ClN3O3S and a molecular weight of 437.91 g/mol. Its IUPAC name is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID23935183
Molecular FormulaC22H16ClN3O3S
Molecular Weight437.91 g/mol
Exact Mass437.06
IUPAC Name[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESCc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Cl)nc4)cc3)sc2c1
InChIInChI=1S/C22H16ClN3O3S/c1-13-2-8-17-18(10-13)30-21(26-17)14-3-6-16(7-4-14)25-20(27)12-29-22(28)15-5-9-19(23)24-11-15/h2-11H,12H2,1H3,(H,25,27)
InChIKeyYEMORUKUOGKULD-UHFFFAOYSA-N
XLogP5.12
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.91
LogP ≤ 55.12
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-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3,5-ditert-butylbenzoate
CID 2359770
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 3-(methanesulfonamido)benzoate
CID 42971459
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4-dimethyl-1,3-thiazole-5-carboxylate
CID 16519652
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-(1,2,4-triazol-1-ylmethyl)benzoate
CID 46697068
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2,4,5-trimethoxybenzoate
CID 2353424
[2-[4-(4-methylphenoxy)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 8017801
cis-[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 8020618
2-ethoxy-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]acetamide
CID 2162977
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 4-oxopentanoate
CID 8625558
2-N,5-N-bis[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]pyridine-2,5-dicarboxamide
CID 4071461
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 2-acetamido-1,3-thiazole-4-carboxylate
CID 46605024

Frequently Asked Questions

What is the IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 23935183) is [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is Cc1ccc2nc(-c3ccc(NC(=O)COC(=O)c4ccc(Cl)nc4)cc3)sc2c1.
What is the InChIKey of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is YEMORUKUOGKULD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClN3O3S/c1-13-2-8-17-18(10-13)30-21(26-17)14-3-6-16(7-4-14)25-20(27)12-29-22(28)15-5-9-19(23)24-11-15/h2-11H,12H2,1H3,(H,25,27).
What are the key properties of [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 437.91 g/mol, XLogP of 5.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(6-methyl-1,3-benzothiazol-2-yl)anilino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 23935183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).