3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione

C11H11ClN4O4S — CID 79764288

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(Cl)s2)c1=O
InChIInChI=1S/C11H11ClN4O4S/c1-2-3-14-6-8(16(19)20)9(17)15(11(14)18)5-7-4-13-10(12)21-7/h4,6H,2-3,5H2,1H3
InChIKeyWIAIHTWJOKOCMA-UHFFFAOYSA-N
MW330.75 g/mol
LogP1.49
Rot. Bonds5

About 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (PubChem CID 79764288) has the molecular formula C11H11ClN4O4S and a molecular weight of 330.75 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
PubChem CID79764288
Molecular FormulaC11H11ClN4O4S
Molecular Weight330.75 g/mol
Exact Mass330.02
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
SMILESCCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(Cl)s2)c1=O
InChIInChI=1S/C11H11ClN4O4S/c1-2-3-14-6-8(16(19)20)9(17)15(11(14)18)5-7-4-13-10(12)21-7/h4,6H,2-3,5H2,1H3
InChIKeyWIAIHTWJOKOCMA-UHFFFAOYSA-N
XLogP1.49
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.75
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione (CID 79764288) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione is CCCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(Cl)s2)c1=O.
What is the InChIKey of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
The InChIKey is WIAIHTWJOKOCMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN4O4S/c1-2-3-14-6-8(16(19)20)9(17)15(11(14)18)5-7-4-13-10(12)21-7/h4,6H,2-3,5H2,1H3.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione?
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione has a molecular weight of 330.75 g/mol, XLogP of 1.49, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione is sourced from PubChem (CID 79764288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).