2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

C12H18ClN3O4S — CID 80516405

IUPAC2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1nn(C)c(Cl)c1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H18ClN3O4S/c1-8-10(12(13)15(2)14-8)6-16-3-4-21(19,20)7-9(16)5-11(17)18/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyKBTLXECUCVNRQL-UHFFFAOYSA-N
MW335.81 g/mol
LogP0.46
Rot. Bonds4

About 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid

2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (PubChem CID 80516405) has the molecular formula C12H18ClN3O4S and a molecular weight of 335.81 g/mol. Its IUPAC name is 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
PubChem CID80516405
Molecular FormulaC12H18ClN3O4S
Molecular Weight335.81 g/mol
Exact Mass335.07
IUPAC Name2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
SMILESCc1nn(C)c(Cl)c1CN1CCS(=O)(=O)CC1CC(=O)O
InChIInChI=1S/C12H18ClN3O4S/c1-8-10(12(13)15(2)14-8)6-16-3-4-21(19,20)7-9(16)5-11(17)18/h9H,3-7H2,1-2H3,(H,17,18)
InChIKeyKBTLXECUCVNRQL-UHFFFAOYSA-N
XLogP0.46
TPSA92.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.81
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid with MolForge

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Related Compounds

2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519639
2-[4-[(1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83094714
2-[1,1-dioxo-4-[(1-propyltetrazol-5-yl)methyl]-1,4-thiazinan-3-yl]acetic acid
CID 80516543
2-[4-[(4-methylsulfanylphenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80516540
1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744710
2-[4-[(5-methylfuran-2-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519616
2-[4-(4-methylsulfanylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 103090493
2-[4-[(3-bromo-4-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 83233588
2-[4-(3-hydroxy-3-methylbutyl)-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520702
2-[4-[3-(dimethylamino)-3-oxopropyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80519388
2-[4-[(2-bromo-5-chlorophenyl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 80520580
2-[4-[1-(2-methylpyrazol-3-yl)ethyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid
CID 106759004

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The IUPAC name of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid (CID 80516405) is 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid.
What is the SMILES notation for 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The canonical SMILES for 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is Cc1nn(C)c(Cl)c1CN1CCS(=O)(=O)CC1CC(=O)O.
What is the InChIKey of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
The InChIKey is KBTLXECUCVNRQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O4S/c1-8-10(12(13)15(2)14-8)6-16-3-4-21(19,20)7-9(16)5-11(17)18/h9H,3-7H2,1-2H3,(H,17,18).
What are the key properties of 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid?
2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid has a molecular weight of 335.81 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]-1,1-dioxo-1,4-thiazinan-3-yl]acetic acid is sourced from PubChem (CID 80516405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).