2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide

C19H10F2N4O5S — CID 72721614

IUPAC2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H10F2N4O5S/c20-19(21)29-14-4-9-10(5-15(14)30-19)24-18(23-9)25-16(26)11-6-31-17(22-11)8-1-2-12-13(3-8)28-7-27-12/h1-6H,7H2,(H2,23,24,25,26)
InChIKeyOGZGQKVBEJDKKH-UHFFFAOYSA-N
MW444.38 g/mol
LogP3.99
Rot. Bonds3

About 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide

2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide (PubChem CID 72721614) has the molecular formula C19H10F2N4O5S and a molecular weight of 444.38 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide
PubChem CID72721614
Molecular FormulaC19H10F2N4O5S
Molecular Weight444.38 g/mol
Exact Mass444.03
IUPAC Name2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccc3c(c2)OCO3)n1
InChIInChI=1S/C19H10F2N4O5S/c20-19(21)29-14-4-9-10(5-15(14)30-19)24-18(23-9)25-16(26)11-6-31-17(22-11)8-1-2-12-13(3-8)28-7-27-12/h1-6H,7H2,(H2,23,24,25,26)
InChIKeyOGZGQKVBEJDKKH-UHFFFAOYSA-N
XLogP3.99
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.38
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide (CID 72721614) is 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccc3c(c2)OCO3)n1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is OGZGQKVBEJDKKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10F2N4O5S/c20-19(21)29-14-4-9-10(5-15(14)30-19)24-18(23-9)25-16(26)11-6-31-17(22-11)8-1-2-12-13(3-8)28-7-27-12/h1-6H,7H2,(H2,23,24,25,26).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide?
2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 444.38 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72721614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).