[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone

C14H13N3O3S — CID 660775

IUPAC[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESC=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H13N3O3S/c1-2-5-16-14-17-13(15)12(21-14)11(18)8-3-4-9-10(6-8)20-7-19-9/h2-4,6H,1,5,7,15H2,(H,16,17)
InChIKeyQZGNNZWLTJDKRG-UHFFFAOYSA-N
MW303.34 g/mol
LogP2.28
Rot. Bonds5

About [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone

[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (PubChem CID 660775) has the molecular formula C14H13N3O3S and a molecular weight of 303.34 g/mol. Its IUPAC name is [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.

Molecular Properties

Compound Name[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
PubChem CID660775
Molecular FormulaC14H13N3O3S
Molecular Weight303.34 g/mol
Exact Mass303.07
IUPAC Name[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone
SMILESC=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1
InChIInChI=1S/C14H13N3O3S/c1-2-5-16-14-17-13(15)12(21-14)11(18)8-3-4-9-10(6-8)20-7-19-9/h2-4,6H,1,5,7,15H2,(H,16,17)
InChIKeyQZGNNZWLTJDKRG-UHFFFAOYSA-N
XLogP2.28
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The IUPAC name of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone (CID 660775) is [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone.
What is the SMILES notation for [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The canonical SMILES for [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is C=CCNc1nc(N)c(C(=O)c2ccc3c(c2)OCO3)s1.
What is the InChIKey of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
The InChIKey is QZGNNZWLTJDKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O3S/c1-2-5-16-14-17-13(15)12(21-14)11(18)8-3-4-9-10(6-8)20-7-19-9/h2-4,6H,1,5,7,15H2,(H,16,17).
What are the key properties of [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone?
[4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone has a molecular weight of 303.34 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-2-(prop-2-enylamino)-1,3-thiazol-5-yl]-(1,3-benzodioxol-5-yl)methanone is sourced from PubChem (CID 660775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).