[4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate

C16H12ClN3O2S — CID 973042

IUPAC[4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)cc1
InChIInChI=1S/C16H12ClN3O2S/c1-10(21)22-13-5-2-11(3-6-13)14-9-23-16(19-14)20-15-7-4-12(17)8-18-15/h2-9H,1H3,(H,18,19,20)
InChIKeyJYPOQHBZSGVGCZ-UHFFFAOYSA-N
MW345.81 g/mol
LogP4.53
Rot. Bonds4

About [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate

[4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate (PubChem CID 973042) has the molecular formula C16H12ClN3O2S and a molecular weight of 345.81 g/mol. Its IUPAC name is [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate
PubChem CID973042
Molecular FormulaC16H12ClN3O2S
Molecular Weight345.81 g/mol
Exact Mass345.03
IUPAC Name[4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate
SMILESCC(=O)Oc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)cc1
InChIInChI=1S/C16H12ClN3O2S/c1-10(21)22-13-5-2-11(3-6-13)14-9-23-16(19-14)20-15-7-4-12(17)8-18-15/h2-9H,1H3,(H,18,19,20)
InChIKeyJYPOQHBZSGVGCZ-UHFFFAOYSA-N
XLogP4.53
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.81
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazole-4-carboxylic acid
CID 82030624
N-(5-chloro-2-pyridinyl)-4-(2,4-dimethyl-1,3-thiazol-5-yl)-1,3-thiazol-2-amine
CID 973178
4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]-3-methylphenol
CID 177179832
1-[4-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]phenyl]ethanone
CID 84564240
5-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]-4-methyl-3H-1,3-thiazol-2-one
CID 177179751
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-4-methoxybenzohydrazide
CID 1497726
2-(4-chlorophenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]acetamide
CID 8748052
N'-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]acetohydrazide
CID 2315799
4-(4-fluorophenyl)-N-(5-methyl-2-pyridinyl)-1,3-thiazol-2-amine
CID 972745
[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl]phenyl] butanoate
CID 123388088
[4-[2-(4-hydroxyphenyl)-1,3-thiazol-4-yl]phenyl] acetate
CID 137047911
N-(5-chloro-2-pyridinyl)-4-[2-methyl-4-(methylamino)phenyl]-1,3-thiazol-2-amine
CID 177179834

Frequently Asked Questions

What is the IUPAC name of [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate?
The IUPAC name of [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate (CID 973042) is [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate.
What is the SMILES notation for [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate?
The canonical SMILES for [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate is CC(=O)Oc1ccc(-c2csc(Nc3ccc(Cl)cn3)n2)cc1.
What is the InChIKey of [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate?
The InChIKey is JYPOQHBZSGVGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3O2S/c1-10(21)22-13-5-2-11(3-6-13)14-9-23-16(19-14)20-15-7-4-12(17)8-18-15/h2-9H,1H3,(H,18,19,20).
What are the key properties of [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate?
[4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate has a molecular weight of 345.81 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[(5-chloro-2-pyridinyl)amino]-1,3-thiazol-4-yl]phenyl] acetate is sourced from PubChem (CID 973042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).