[4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate

C20H16N2O4S2 — CID 139514020

IUPAC[4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2ccc3nc(C4=NC(C=O)CS4)sc3c2)cc1
InChIInChI=1S/C20H16N2O4S2/c1-12(24)26-15-4-2-13(3-5-15)10-25-16-6-7-17-18(8-16)28-20(22-17)19-21-14(9-23)11-27-19/h2-9,14H,10-11H2,1H3
InChIKeyIGAFLMYHQPCQBT-UHFFFAOYSA-N
MW412.49 g/mol
LogP3.86
Rot. Bonds6

About [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate

[4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate (PubChem CID 139514020) has the molecular formula C20H16N2O4S2 and a molecular weight of 412.49 g/mol. Its IUPAC name is [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate
PubChem CID139514020
Molecular FormulaC20H16N2O4S2
Molecular Weight412.49 g/mol
Exact Mass412.06
IUPAC Name[4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate
SMILESCC(=O)Oc1ccc(COc2ccc3nc(C4=NC(C=O)CS4)sc3c2)cc1
InChIInChI=1S/C20H16N2O4S2/c1-12(24)26-15-4-2-13(3-5-15)10-25-16-6-7-17-18(8-16)28-20(22-17)19-21-14(9-23)11-27-19/h2-9,14H,10-11H2,1H3
InChIKeyIGAFLMYHQPCQBT-UHFFFAOYSA-N
XLogP3.86
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate?
The IUPAC name of [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate (CID 139514020) is [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate.
What is the SMILES notation for [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate?
The canonical SMILES for [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate is CC(=O)Oc1ccc(COc2ccc3nc(C4=NC(C=O)CS4)sc3c2)cc1.
What is the InChIKey of [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate?
The InChIKey is IGAFLMYHQPCQBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4S2/c1-12(24)26-15-4-2-13(3-5-15)10-25-16-6-7-17-18(8-16)28-20(22-17)19-21-14(9-23)11-27-19/h2-9,14H,10-11H2,1H3.
What are the key properties of [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate?
[4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate has a molecular weight of 412.49 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-(4-formyl-4,5-dihydro-1,3-thiazol-2-yl)-1,3-benzothiazol-6-yl]oxymethyl]phenyl] acetate is sourced from PubChem (CID 139514020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).