[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

C16H11Cl2N3O3S — CID 4831887

IUPAC[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2N3O3S/c1-8(15(22)21-14-11(18)5-10(17)6-19-14)24-16(23)9-2-3-12-13(4-9)25-7-20-12/h2-8H,1H3,(H,19,21,22)
InChIKeyGXWKPMCTHMECSD-UHFFFAOYSA-N
MW396.26 g/mol
LogP4.18
Rot. Bonds4

About [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate

[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (PubChem CID 4831887) has the molecular formula C16H11Cl2N3O3S and a molecular weight of 396.26 g/mol. Its IUPAC name is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.

Molecular Properties

Compound Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
PubChem CID4831887
Molecular FormulaC16H11Cl2N3O3S
Molecular Weight396.26 g/mol
Exact Mass394.99
IUPAC Name[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl
InChIInChI=1S/C16H11Cl2N3O3S/c1-8(15(22)21-14-11(18)5-10(17)6-19-14)24-16(23)9-2-3-12-13(4-9)25-7-20-12/h2-8H,1H3,(H,19,21,22)
InChIKeyGXWKPMCTHMECSD-UHFFFAOYSA-N
XLogP4.18
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.26
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate with MolForge

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Related Compounds

[2-(2-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597030
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-3-carboxylate
CID 4784466
[2-(Benzylcarbamoylamino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2107643
1,3-Benzothiazole-6-carboxylic acid [2-[(3,5-dichloro-4-methyl-2-pyridinyl)amino]-2-oxoethyl] ester
CID 2481957
[2-(5-Chloro-2-fluoroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 9107649
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-2-carboxylate
CID 2447914
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597044
[2-[(3,5-Dichloro-2-pyridinyl)amino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2089376
[2-[(6-Methyl-1,3-benzothiazol-2-yl)amino]-2-oxoethyl] pyridine-4-carboxylate
CID 2448427
[2-[(4-Chlorophenyl)methylamino]-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597021
[2-(3-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597100
[2-(4-Chloroanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597173

Frequently Asked Questions

What is the IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The IUPAC name of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate (CID 4831887) is [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate.
What is the SMILES notation for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The canonical SMILES for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is CC(OC(=O)c1ccc2ncsc2c1)C(=O)Nc1ncc(Cl)cc1Cl.
What is the InChIKey of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
The InChIKey is GXWKPMCTHMECSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O3S/c1-8(15(22)21-14-11(18)5-10(17)6-19-14)24-16(23)9-2-3-12-13(4-9)25-7-20-12/h2-8H,1H3,(H,19,21,22).
What are the key properties of [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate?
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate has a molecular weight of 396.26 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 1,3-benzothiazole-6-carboxylate is sourced from PubChem (CID 4831887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).