[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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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).