[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone

C23H18N2O4S — CID 44581398

IUPAC[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc(NCCc2ccc3c(c2)OCO3)nc1-c1ccco1
InChIInChI=1S/C23H18N2O4S/c26-21(16-5-2-1-3-6-16)22-20(18-7-4-12-27-18)25-23(30-22)24-11-10-15-8-9-17-19(13-15)29-14-28-17/h1-9,12-13H,10-11,14H2,(H,24,25)
InChIKeyORZFUSWWXUVGND-UHFFFAOYSA-N
MW418.47 g/mol
LogP5.02
Rot. Bonds7

About [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone

[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone (PubChem CID 44581398) has the molecular formula C23H18N2O4S and a molecular weight of 418.47 g/mol. Its IUPAC name is [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone
PubChem CID44581398
Molecular FormulaC23H18N2O4S
Molecular Weight418.47 g/mol
Exact Mass418.10
IUPAC Name[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1sc(NCCc2ccc3c(c2)OCO3)nc1-c1ccco1
InChIInChI=1S/C23H18N2O4S/c26-21(16-5-2-1-3-6-16)22-20(18-7-4-12-27-18)25-23(30-22)24-11-10-15-8-9-17-19(13-15)29-14-28-17/h1-9,12-13H,10-11,14H2,(H,24,25)
InChIKeyORZFUSWWXUVGND-UHFFFAOYSA-N
XLogP5.02
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.47
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone?
The IUPAC name of [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone (CID 44581398) is [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone.
What is the SMILES notation for [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone?
The canonical SMILES for [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone is O=C(c1ccccc1)c1sc(NCCc2ccc3c(c2)OCO3)nc1-c1ccco1.
What is the InChIKey of [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone?
The InChIKey is ORZFUSWWXUVGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4S/c26-21(16-5-2-1-3-6-16)22-20(18-7-4-12-27-18)25-23(30-22)24-11-10-15-8-9-17-19(13-15)29-14-28-17/h1-9,12-13H,10-11,14H2,(H,24,25).
What are the key properties of [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone?
[2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone has a molecular weight of 418.47 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(1,3-benzodioxol-5-yl)ethylamino]-4-(furan-2-yl)-1,3-thiazol-5-yl]-phenylmethanone is sourced from PubChem (CID 44581398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).