N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

C11H7ClF2N2O2S — CID 104878764

IUPACN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3ncc(Cl)s3)cc2O1
InChIInChI=1S/C11H7ClF2N2O2S/c12-9-4-16-10(19-9)5-15-6-1-2-7-8(3-6)18-11(13,14)17-7/h1-4,15H,5H2
InChIKeyGYBBVAWXFHGWQN-UHFFFAOYSA-N
MW304.71 g/mol
LogP3.73
Rot. Bonds3

About N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine

N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (PubChem CID 104878764) has the molecular formula C11H7ClF2N2O2S and a molecular weight of 304.71 g/mol. Its IUPAC name is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
PubChem CID104878764
Molecular FormulaC11H7ClF2N2O2S
Molecular Weight304.71 g/mol
Exact Mass303.99
IUPAC NameN-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine
SMILESFC1(F)Oc2ccc(NCc3ncc(Cl)s3)cc2O1
InChIInChI=1S/C11H7ClF2N2O2S/c12-9-4-16-10(19-9)5-15-6-1-2-7-8(3-6)18-11(13,14)17-7/h1-4,15H,5H2
InChIKeyGYBBVAWXFHGWQN-UHFFFAOYSA-N
XLogP3.73
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.71
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The IUPAC name of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine (CID 104878764) is N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The canonical SMILES for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is FC1(F)Oc2ccc(NCc3ncc(Cl)s3)cc2O1.
What is the InChIKey of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
The InChIKey is GYBBVAWXFHGWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClF2N2O2S/c12-9-4-16-10(19-9)5-15-6-1-2-7-8(3-6)18-11(13,14)17-7/h1-4,15H,5H2.
What are the key properties of N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine?
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine has a molecular weight of 304.71 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2,2-difluoro-1,3-benzodioxol-5-amine is sourced from PubChem (CID 104878764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).