2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone

C15H12N4O3S — CID 165031377

IUPAC2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESO=C(Cc1ncc([N+](=O)[O-])s1)c1cccn1Cc1ccncc1
InChIInChI=1S/C15H12N4O3S/c20-13(8-14-17-9-15(23-14)19(21)22)12-2-1-7-18(12)10-11-3-5-16-6-4-11/h1-7,9H,8,10H2
InChIKeyUPICIHAWMWQFMC-UHFFFAOYSA-N
MW328.35 g/mol
LogP2.72
Rot. Bonds6

About 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone

2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (PubChem CID 165031377) has the molecular formula C15H12N4O3S and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
PubChem CID165031377
Molecular FormulaC15H12N4O3S
Molecular Weight328.35 g/mol
Exact Mass328.06
IUPAC Name2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone
SMILESO=C(Cc1ncc([N+](=O)[O-])s1)c1cccn1Cc1ccncc1
InChIInChI=1S/C15H12N4O3S/c20-13(8-14-17-9-15(23-14)19(21)22)12-2-1-7-18(12)10-11-3-5-16-6-4-11/h1-7,9H,8,10H2
InChIKeyUPICIHAWMWQFMC-UHFFFAOYSA-N
XLogP2.72
TPSA90.92 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.35
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The IUPAC name of 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone (CID 165031377) is 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone.
What is the SMILES notation for 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The canonical SMILES for 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is O=C(Cc1ncc([N+](=O)[O-])s1)c1cccn1Cc1ccncc1.
What is the InChIKey of 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
The InChIKey is UPICIHAWMWQFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N4O3S/c20-13(8-14-17-9-15(23-14)19(21)22)12-2-1-7-18(12)10-11-3-5-16-6-4-11/h1-7,9H,8,10H2.
What are the key properties of 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone?
2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone has a molecular weight of 328.35 g/mol, XLogP of 2.72, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-1,3-thiazol-2-yl)-1-[1-(pyridin-4-ylmethyl)pyrrol-2-yl]ethanone is sourced from PubChem (CID 165031377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).