N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide

C18H13N3O5S2 — CID 46853681

IUPACN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1
InChIInChI=1S/C18H13N3O5S2/c22-18(15-5-3-4-12-19-15)20-13-8-10-14(11-9-13)21-27(23,24)16-6-1-2-7-17(16)28(21,25)26/h1-12H,(H,20,22)
InChIKeyKFNXSASJRFOSHL-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.23
Rot. Bonds3

About N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide

N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide (PubChem CID 46853681) has the molecular formula C18H13N3O5S2 and a molecular weight of 415.45 g/mol. Its IUPAC name is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide
PubChem CID46853681
Molecular FormulaC18H13N3O5S2
Molecular Weight415.45 g/mol
Exact Mass415.03
IUPAC NameN-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide
SMILESO=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1
InChIInChI=1S/C18H13N3O5S2/c22-18(15-5-3-4-12-19-15)20-13-8-10-14(11-9-13)21-27(23,24)16-6-1-2-7-17(16)28(21,25)26/h1-12H,(H,20,22)
InChIKeyKFNXSASJRFOSHL-UHFFFAOYSA-N
XLogP2.23
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide?
The IUPAC name of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide (CID 46853681) is N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide is O=C(Nc1ccc(N2S(=O)(=O)c3ccccc3S2(=O)=O)cc1)c1ccccn1.
What is the InChIKey of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide?
The InChIKey is KFNXSASJRFOSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N3O5S2/c22-18(15-5-3-4-12-19-15)20-13-8-10-14(11-9-13)21-27(23,24)16-6-1-2-7-17(16)28(21,25)26/h1-12H,(H,20,22).
What are the key properties of N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide?
N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide has a molecular weight of 415.45 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1,1,3,3-tetraoxo-1λ6,3λ6,2-benzodithiazol-2-yl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 46853681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).