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

C9H7ClN4O4S — CID 79765240

IUPAC3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(Cl)s2)c1=O
InChIInChI=1S/C9H7ClN4O4S/c1-12-4-6(14(17)18)7(15)13(9(12)16)3-5-2-11-8(10)19-5/h2,4H,3H2,1H3
InChIKeyAWXBKFZYGIUETK-UHFFFAOYSA-N
MW302.70 g/mol
LogP0.61
Rot. Bonds3

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

3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 79765240) has the molecular formula C9H7ClN4O4S and a molecular weight of 302.70 g/mol. Its IUPAC name is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID79765240
Molecular FormulaC9H7ClN4O4S
Molecular Weight302.70 g/mol
Exact Mass301.99
IUPAC Name3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCn1cc([N+](=O)[O-])c(=O)n(Cc2cnc(Cl)s2)c1=O
InChIInChI=1S/C9H7ClN4O4S/c1-12-4-6(14(17)18)7(15)13(9(12)16)3-5-2-11-8(10)19-5/h2,4H,3H2,1H3
InChIKeyAWXBKFZYGIUETK-UHFFFAOYSA-N
XLogP0.61
TPSA100.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.70
LogP ≤ 50.61
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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Related Compounds

1-methyl-3-[[5-(methylamino)pyrazin-2-yl]methyl]-5-nitropyrimidine-2,4-dione
CID 103057351
3-(2-hydroxyethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801349
3-(2-bromoethyl)-1-methyl-5-nitropyrimidine-2,4-dione
CID 63801324
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitropyrimidine-2,4-dione
CID 79765110
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-5-nitro-1,3-benzoxazol-2-one
CID 79764037
2-chloro-5-[(3-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-4-ium-1-yl)methyl]-1,3-thiazole
CID 175050865
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-methyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 155666837
2-chloro-5-[(3-nitropyrazol-1-yl)methyl]-1,3-thiazole
CID 79764095
1-[(2-chloro-1,3-thiazol-5-yl)methyl]-2-ethyl-8-nitro-2,3-dihydroimidazo[1,2-a]pyridin-5-one
CID 155666849
3-(2-chloroethyl)-1-ethyl-5-nitropyrimidine-2,4-dione
CID 63801499
(NE)-N-[5-amino-1-[(2-chloro-1,3-thiazol-5-yl)methyl]-3,5-dimethyl-1,3-diazinan-2-ylidene]nitramide
CID 88935776
2-chloro-5-[(2-methyl-3-nitrophenoxy)methyl]-1,3-thiazole
CID 79764108

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 79765240) is 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione is Cn1cc([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]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is AWXBKFZYGIUETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN4O4S/c1-12-4-6(14(17)18)7(15)13(9(12)16)3-5-2-11-8(10)19-5/h2,4H,3H2,1H3.
What are the key properties of 3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[(2-chloro-1,3-thiazol-5-yl)methyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 302.70 g/mol, XLogP of 0.61, 3 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]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 79765240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).