N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine

C14H16N5O2S+ — CID 146741523

IUPACN,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(C2=C[NH2+]c3ncc([N+](=O)[O-])cc32)cs1
InChIInChI=1S/C14H15N5O2S/c1-3-18(4-2)14-17-12(8-22-14)11-7-16-13-10(11)5-9(6-15-13)19(20)21/h5-8H,3-4H2,1-2H3,(H,15,16)/p+1
InChIKeyRKXKMFLILJADID-UHFFFAOYSA-O
MW318.38 g/mol
LogP1.89
Rot. Bonds5

About N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine

N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine (PubChem CID 146741523) has the molecular formula C14H16N5O2S+ and a molecular weight of 318.38 g/mol. Its IUPAC name is N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine
PubChem CID146741523
Molecular FormulaC14H16N5O2S+
Molecular Weight318.38 g/mol
Exact Mass318.10
IUPAC NameN,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine
SMILESCCN(CC)c1nc(C2=C[NH2+]c3ncc([N+](=O)[O-])cc32)cs1
InChIInChI=1S/C14H15N5O2S/c1-3-18(4-2)14-17-12(8-22-14)11-7-16-13-10(11)5-9(6-15-13)19(20)21/h5-8H,3-4H2,1-2H3,(H,15,16)/p+1
InChIKeyRKXKMFLILJADID-UHFFFAOYSA-O
XLogP1.89
TPSA88.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine?
The IUPAC name of N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine (CID 146741523) is N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine?
The canonical SMILES for N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine is CCN(CC)c1nc(C2=C[NH2+]c3ncc([N+](=O)[O-])cc32)cs1.
What is the InChIKey of N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine?
The InChIKey is RKXKMFLILJADID-UHFFFAOYSA-O. The full InChI is InChI=1S/C14H15N5O2S/c1-3-18(4-2)14-17-12(8-22-14)11-7-16-13-10(11)5-9(6-15-13)19(20)21/h5-8H,3-4H2,1-2H3,(H,15,16)/p+1.
What are the key properties of N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine?
N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine has a molecular weight of 318.38 g/mol, XLogP of 1.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-4-(5-nitro-1H-pyrrolo[2,3-b]pyridin-1-ium-3-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 146741523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).