[2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone

C21H22N2O3S — CID 10762465

IUPAC[2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone
SMILESCCOC(OCC)c1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-3-25-20(26-4-2)17-19(18(24)15-11-7-5-8-12-15)27-21(23-17)22-16-13-9-6-10-14-16/h5-14,20H,3-4H2,1-2H3,(H,22,23)
InChIKeyDAHITQASLKGDJJ-UHFFFAOYSA-N
MW382.49 g/mol
LogP5.19
Rot. Bonds9

About [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone

[2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone (PubChem CID 10762465) has the molecular formula C21H22N2O3S and a molecular weight of 382.49 g/mol. Its IUPAC name is [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone
PubChem CID10762465
Molecular FormulaC21H22N2O3S
Molecular Weight382.49 g/mol
Exact Mass382.14
IUPAC Name[2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone
SMILESCCOC(OCC)c1nc(Nc2ccccc2)sc1C(=O)c1ccccc1
InChIInChI=1S/C21H22N2O3S/c1-3-25-20(26-4-2)17-19(18(24)15-11-7-5-8-12-15)27-21(23-17)22-16-13-9-6-10-14-16/h5-14,20H,3-4H2,1-2H3,(H,22,23)
InChIKeyDAHITQASLKGDJJ-UHFFFAOYSA-N
XLogP5.19
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.49
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone?
The IUPAC name of [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone (CID 10762465) is [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone is CCOC(OCC)c1nc(Nc2ccccc2)sc1C(=O)c1ccccc1.
What is the InChIKey of [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone?
The InChIKey is DAHITQASLKGDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3S/c1-3-25-20(26-4-2)17-19(18(24)15-11-7-5-8-12-15)27-21(23-17)22-16-13-9-6-10-14-16/h5-14,20H,3-4H2,1-2H3,(H,22,23).
What are the key properties of [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone?
[2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone has a molecular weight of 382.49 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-anilino-4-(diethoxymethyl)-1,3-thiazol-5-yl]-phenylmethanone is sourced from PubChem (CID 10762465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).