(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

C20H18N2O3S — CID 2814833

IUPAC(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESCc1nc(Nc2ccccc2)sc1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H18N2O3S/c1-13-19(26-20(21-13)22-15-6-3-2-4-7-15)18(23)14-8-9-16-17(12-14)25-11-5-10-24-16/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,22)
InChIKeyFUFFTTKYEHOYDR-UHFFFAOYSA-N
MW366.44 g/mol
LogP4.59
Rot. Bonds4

About (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone

(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (PubChem CID 2814833) has the molecular formula C20H18N2O3S and a molecular weight of 366.44 g/mol. Its IUPAC name is (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.

Molecular Properties

Compound Name(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
PubChem CID2814833
Molecular FormulaC20H18N2O3S
Molecular Weight366.44 g/mol
Exact Mass366.10
IUPAC Name(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
SMILESCc1nc(Nc2ccccc2)sc1C(=O)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C20H18N2O3S/c1-13-19(26-20(21-13)22-15-6-3-2-4-7-15)18(23)14-8-9-16-17(12-14)25-11-5-10-24-16/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,22)
InChIKeyFUFFTTKYEHOYDR-UHFFFAOYSA-N
XLogP4.59
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The IUPAC name of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone (CID 2814833) is (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone.
What is the SMILES notation for (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The canonical SMILES for (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is Cc1nc(Nc2ccccc2)sc1C(=O)c1ccc2c(c1)OCCCO2.
What is the InChIKey of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
The InChIKey is FUFFTTKYEHOYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O3S/c1-13-19(26-20(21-13)22-15-6-3-2-4-7-15)18(23)14-8-9-16-17(12-14)25-11-5-10-24-16/h2-4,6-9,12H,5,10-11H2,1H3,(H,21,22).
What are the key properties of (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone?
(2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone has a molecular weight of 366.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-anilino-4-methyl-1,3-thiazol-5-yl)-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone is sourced from PubChem (CID 2814833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).