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

C18H10F2N4O3S — CID 72721205

IUPACN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccccc2)n1
InChIInChI=1S/C18H10F2N4O3S/c19-18(20)26-13-6-10-11(7-14(13)27-18)23-17(22-10)24-15(25)12-8-28-16(21-12)9-4-2-1-3-5-9/h1-8H,(H2,22,23,24,25)
InChIKeySURSPELZUKAKKP-UHFFFAOYSA-N
MW400.37 g/mol
LogP4.26
Rot. Bonds3

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

N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 72721205) has the molecular formula C18H10F2N4O3S and a molecular weight of 400.37 g/mol. Its IUPAC name is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID72721205
Molecular FormulaC18H10F2N4O3S
Molecular Weight400.37 g/mol
Exact Mass400.04
IUPAC NameN-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide
SMILESO=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccccc2)n1
InChIInChI=1S/C18H10F2N4O3S/c19-18(20)26-13-6-10-11(7-14(13)27-18)23-17(22-10)24-15(25)12-8-28-16(21-12)9-4-2-1-3-5-9/h1-8H,(H2,22,23,24,25)
InChIKeySURSPELZUKAKKP-UHFFFAOYSA-N
XLogP4.26
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.37
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide (CID 72721205) is N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide is O=C(Nc1nc2cc3c(cc2[nH]1)OC(F)(F)O3)c1csc(-c2ccccc2)n1.
What is the InChIKey of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is SURSPELZUKAKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F2N4O3S/c19-18(20)26-13-6-10-11(7-14(13)27-18)23-17(22-10)24-15(25)12-8-28-16(21-12)9-4-2-1-3-5-9/h1-8H,(H2,22,23,24,25).
What are the key properties of N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide?
N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 400.37 g/mol, XLogP of 4.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoro-5H-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 72721205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).