N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide

C20H13FN3O3S+ — CID 163412718

IUPACN-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide
SMILESO=C(Nc1nc(-c2ccco2)c(C(=O)c2ccc(F)cc2)s1)c1cc[nH+]cc1
InChIInChI=1S/C20H12FN3O3S/c21-14-5-3-12(4-6-14)17(25)18-16(15-2-1-11-27-15)23-20(28-18)24-19(26)13-7-9-22-10-8-13/h1-11H,(H,23,24,26)/p+1
InChIKeyABUKHUYBVZGNAS-UHFFFAOYSA-O
MW394.41 g/mol
LogP3.84
Rot. Bonds5

About N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide

N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide (PubChem CID 163412718) has the molecular formula C20H13FN3O3S+ and a molecular weight of 394.41 g/mol. Its IUPAC name is N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide.

Molecular Properties

Compound NameN-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide
PubChem CID163412718
Molecular FormulaC20H13FN3O3S+
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC NameN-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide
SMILESO=C(Nc1nc(-c2ccco2)c(C(=O)c2ccc(F)cc2)s1)c1cc[nH+]cc1
InChIInChI=1S/C20H12FN3O3S/c21-14-5-3-12(4-6-14)17(25)18-16(15-2-1-11-27-15)23-20(28-18)24-19(26)13-7-9-22-10-8-13/h1-11H,(H,23,24,26)/p+1
InChIKeyABUKHUYBVZGNAS-UHFFFAOYSA-O
XLogP3.84
TPSA86.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide?
The IUPAC name of N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide (CID 163412718) is N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide.
What is the SMILES notation for N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide?
The canonical SMILES for N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide is O=C(Nc1nc(-c2ccco2)c(C(=O)c2ccc(F)cc2)s1)c1cc[nH+]cc1.
What is the InChIKey of N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide?
The InChIKey is ABUKHUYBVZGNAS-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H12FN3O3S/c21-14-5-3-12(4-6-14)17(25)18-16(15-2-1-11-27-15)23-20(28-18)24-19(26)13-7-9-22-10-8-13/h1-11H,(H,23,24,26)/p+1.
What are the key properties of N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide?
N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide has a molecular weight of 394.41 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-fluorobenzoyl)-4-(furan-2-yl)-1,3-thiazol-2-yl]pyridin-1-ium-4-carboxamide is sourced from PubChem (CID 163412718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).