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

C8H5ClN4O4S — CID 79765110

IUPAC1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cnc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN4O4S/c9-7-10-1-4(18-7)2-12-3-5(13(16)17)6(14)11-8(12)15/h1,3H,2H2,(H,11,14,15)
InChIKeyWFQXDBITHKDYRC-UHFFFAOYSA-N
MW288.67 g/mol
LogP0.60
Rot. Bonds3

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

1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione (PubChem CID 79765110) has the molecular formula C8H5ClN4O4S and a molecular weight of 288.67 g/mol. Its IUPAC name is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
PubChem CID79765110
Molecular FormulaC8H5ClN4O4S
Molecular Weight288.67 g/mol
Exact Mass287.97
IUPAC Name1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2cnc(Cl)s2)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN4O4S/c9-7-10-1-4(18-7)2-12-3-5(13(16)17)6(14)11-8(12)15/h1,3H,2H2,(H,11,14,15)
InChIKeyWFQXDBITHKDYRC-UHFFFAOYSA-N
XLogP0.60
TPSA110.89 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.67
LogP ≤ 50.60
H-Bond Donors ≤ 51
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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Related Compounds

1-[(2-Chloro-1,3-thiazol-5-yl)methyl]-5-fluoropyrimidine-2,4-dione
CID 79764852
(2E)-3-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one
CID 67739486
3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-2-(nitromethylidene)imidazolidin-4-one
CID 67739487
1-[(2-Methyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 63811440
5-Nitro-1-[[2-(propylamino)-1,3-thiazol-5-yl]methyl]pyrimidine-2,4-dione
CID 79760655
3-[[2-(Ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 79760656
3-[(2-Amino-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 79760657
1-Ethyl-3-[(2-hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 79761690
1-[(2-Hydrazinyl-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 79763903
3-[(2-Hydrazinyl-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
CID 79764021
3-[(2-Chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1-propylpyrimidine-2,4-dione
CID 79764288
1-[(2-Chloro-1,3-thiazol-5-yl)methyl]pyrimidine-2,4-dione
CID 79764482

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The IUPAC name of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione (CID 79765110) is 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2cnc(Cl)s2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
The InChIKey is WFQXDBITHKDYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O4S/c9-7-10-1-4(18-7)2-12-3-5(13(16)17)6(14)11-8(12)15/h1,3H,2H2,(H,11,14,15).
What are the key properties of 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione?
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione has a molecular weight of 288.67 g/mol, XLogP of 0.60, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 79765110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).