1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide

C11H12ClN5O2S2 — CID 54485016

IUPAC1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1nn2c(c1Cl)S(=O)(=O)CCC2
InChIInChI=1S/C11H12ClN5O2S2/c1-6-7(9(13)20)5-14-17(6)10-8(12)11-16(15-10)3-2-4-21(11,18)19/h5H,2-4H2,1H3,(H2,13,20)
InChIKeyXRROAQWJUUXIST-UHFFFAOYSA-N
MW345.84 g/mol
LogP0.84
Rot. Bonds2

About 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide

1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide (PubChem CID 54485016) has the molecular formula C11H12ClN5O2S2 and a molecular weight of 345.84 g/mol. Its IUPAC name is 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide.

Molecular Properties

Compound Name1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide
PubChem CID54485016
Molecular FormulaC11H12ClN5O2S2
Molecular Weight345.84 g/mol
Exact Mass345.01
IUPAC Name1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide
SMILESCc1c(C(N)=S)cnn1-c1nn2c(c1Cl)S(=O)(=O)CCC2
InChIInChI=1S/C11H12ClN5O2S2/c1-6-7(9(13)20)5-14-17(6)10-8(12)11-16(15-10)3-2-4-21(11,18)19/h5H,2-4H2,1H3,(H2,13,20)
InChIKeyXRROAQWJUUXIST-UHFFFAOYSA-N
XLogP0.84
TPSA95.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.84
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide?
The IUPAC name of 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide (CID 54485016) is 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide.
What is the SMILES notation for 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide?
The canonical SMILES for 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide is Cc1c(C(N)=S)cnn1-c1nn2c(c1Cl)S(=O)(=O)CCC2.
What is the InChIKey of 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide?
The InChIKey is XRROAQWJUUXIST-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN5O2S2/c1-6-7(9(13)20)5-14-17(6)10-8(12)11-16(15-10)3-2-4-21(11,18)19/h5H,2-4H2,1H3,(H2,13,20).
What are the key properties of 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide?
1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide has a molecular weight of 345.84 g/mol, XLogP of 0.84, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4,4-dioxo-6,7-dihydro-5H-pyrazolo[5,1-b][1,3]thiazin-2-yl)-5-methylpyrazole-4-carbothioamide is sourced from PubChem (CID 54485016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).