4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

C10H8ClN3O3S2 — CID 79764576

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2cnc(Cl)s2)c1C(=O)O
InChIInChI=1S/C10H8ClN3O3S2/c1-4-6(8(15)16)7(14-10(17)13-4)18-3-5-2-12-9(11)19-5/h2H,3H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyWETHABSPVISWEC-UHFFFAOYSA-N
MW317.78 g/mol
LogP2.18
Rot. Bonds4

About 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid

4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (PubChem CID 79764576) has the molecular formula C10H8ClN3O3S2 and a molecular weight of 317.78 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
PubChem CID79764576
Molecular FormulaC10H8ClN3O3S2
Molecular Weight317.78 g/mol
Exact Mass316.97
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid
SMILESCc1[nH]c(=O)nc(SCc2cnc(Cl)s2)c1C(=O)O
InChIInChI=1S/C10H8ClN3O3S2/c1-4-6(8(15)16)7(14-10(17)13-4)18-3-5-2-12-9(11)19-5/h2H,3H2,1H3,(H,15,16)(H,13,14,17)
InChIKeyWETHABSPVISWEC-UHFFFAOYSA-N
XLogP2.18
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid (CID 79764576) is 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is Cc1[nH]c(=O)nc(SCc2cnc(Cl)s2)c1C(=O)O.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
The InChIKey is WETHABSPVISWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3S2/c1-4-6(8(15)16)7(14-10(17)13-4)18-3-5-2-12-9(11)19-5/h2H,3H2,1H3,(H,15,16)(H,13,14,17).
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid?
4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid has a molecular weight of 317.78 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methylsulfanyl]-6-methyl-2-oxo-1H-pyrimidine-5-carboxylic acid is sourced from PubChem (CID 79764576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).