[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

C18H13ClN4O5S — CID 46815957

IUPAC[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(COC(=O)Cc1csc(-c2ccccn2)n1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN4O5S/c19-13-8-12(23(26)27)4-5-14(13)22-16(24)9-28-17(25)7-11-10-29-18(21-11)15-3-1-2-6-20-15/h1-6,8,10H,7,9H2,(H,22,24)
InChIKeyDVYWVQINXLSBOK-UHFFFAOYSA-N
MW432.85 g/mol
LogP3.49
Rot. Bonds7

About [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate

[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (PubChem CID 46815957) has the molecular formula C18H13ClN4O5S and a molecular weight of 432.85 g/mol. Its IUPAC name is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.

Molecular Properties

Compound Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
PubChem CID46815957
Molecular FormulaC18H13ClN4O5S
Molecular Weight432.85 g/mol
Exact Mass432.03
IUPAC Name[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
SMILESO=C(COC(=O)Cc1csc(-c2ccccn2)n1)Nc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C18H13ClN4O5S/c19-13-8-12(23(26)27)4-5-14(13)22-16(24)9-28-17(25)7-11-10-29-18(21-11)15-3-1-2-6-20-15/h1-6,8,10H,7,9H2,(H,22,24)
InChIKeyDVYWVQINXLSBOK-UHFFFAOYSA-N
XLogP3.49
TPSA124.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.85
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 43029588
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488507
[2-(4-acetamidoanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 30253480
[2-[4-nitro-2-(trifluoromethyl)anilino]-2-oxoethyl] 2-(2-thiophen-2-yl-1,3-thiazol-4-yl)acetate
CID 27774937
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetamide
CID 39820857
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 7705003
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-methoxyacetate
CID 8015310
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] 2-quinolin-8-ylacetate
CID 55488038
[2-(3-nitroanilino)-2-oxoethyl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129391
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(3,4-dimethylphenyl)acetate
CID 8527070
[2-[(9-ethylcarbazol-3-yl)amino]-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate
CID 4853072
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55554173

Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The IUPAC name of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate (CID 46815957) is [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate.
What is the SMILES notation for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The canonical SMILES for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is O=C(COC(=O)Cc1csc(-c2ccccn2)n1)Nc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
The InChIKey is DVYWVQINXLSBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN4O5S/c19-13-8-12(23(26)27)4-5-14(13)22-16(24)9-28-17(25)7-11-10-29-18(21-11)15-3-1-2-6-20-15/h1-6,8,10H,7,9H2,(H,22,24).
What are the key properties of [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate?
[2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate has a molecular weight of 432.85 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-4-nitroanilino)-2-oxoethyl] 2-(2-pyridin-2-yl-1,3-thiazol-4-yl)acetate is sourced from PubChem (CID 46815957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).