4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine

C12H12F2N2OS2 — CID 91095998

IUPAC4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine
SMILESFC(F)Oc1cccc2snc(NS3=CCCC3)c12
InChIInChI=1S/C12H12F2N2OS2/c13-12(14)17-8-4-3-5-9-10(8)11(15-18-9)16-19-6-1-2-7-19/h3-6,12H,1-2,7H2,(H,15,16)
InChIKeyDRBNOIJUYDOPOD-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.09
Rot. Bonds4

About 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine

4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine (PubChem CID 91095998) has the molecular formula C12H12F2N2OS2 and a molecular weight of 302.37 g/mol. Its IUPAC name is 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine.

Molecular Properties

Compound Name4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine
PubChem CID91095998
Molecular FormulaC12H12F2N2OS2
Molecular Weight302.37 g/mol
Exact Mass302.04
IUPAC Name4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine
SMILESFC(F)Oc1cccc2snc(NS3=CCCC3)c12
InChIInChI=1S/C12H12F2N2OS2/c13-12(14)17-8-4-3-5-9-10(8)11(15-18-9)16-19-6-1-2-7-19/h3-6,12H,1-2,7H2,(H,15,16)
InChIKeyDRBNOIJUYDOPOD-UHFFFAOYSA-N
XLogP4.09
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine?
The IUPAC name of 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine (CID 91095998) is 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine.
What is the SMILES notation for 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine?
The canonical SMILES for 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine is FC(F)Oc1cccc2snc(NS3=CCCC3)c12.
What is the InChIKey of 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine?
The InChIKey is DRBNOIJUYDOPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2OS2/c13-12(14)17-8-4-3-5-9-10(8)11(15-18-9)16-19-6-1-2-7-19/h3-6,12H,1-2,7H2,(H,15,16).
What are the key properties of 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine?
4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine has a molecular weight of 302.37 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(difluoromethoxy)-N-(3,4-dihydro-2H-thiophen-1-yl)-1,2-benzothiazol-3-amine is sourced from PubChem (CID 91095998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).