ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate

C13H13ClN4O2S — CID 155593849

IUPACethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2c3nnc(Cl)cc3CC2C)n1
InChIInChI=1S/C13H13ClN4O2S/c1-3-20-12(19)9-6-21-13(15-9)18-7(2)4-8-5-10(14)16-17-11(8)18/h5-7H,3-4H2,1-2H3
InChIKeyVHKPZGICMVHFSA-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.85
Rot. Bonds3

About ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate

ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate (PubChem CID 155593849) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate
PubChem CID155593849
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Nameethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(N2c3nnc(Cl)cc3CC2C)n1
InChIInChI=1S/C13H13ClN4O2S/c1-3-20-12(19)9-6-21-13(15-9)18-7(2)4-8-5-10(14)16-17-11(8)18/h5-7H,3-4H2,1-2H3
InChIKeyVHKPZGICMVHFSA-UHFFFAOYSA-N
XLogP2.85
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate (CID 155593849) is ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(N2c3nnc(Cl)cc3CC2C)n1.
What is the InChIKey of ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate?
The InChIKey is VHKPZGICMVHFSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-3-20-12(19)9-6-21-13(15-9)18-7(2)4-8-5-10(14)16-17-11(8)18/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate?
ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate has a molecular weight of 324.79 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-chloro-6-methyl-5,6-dihydropyrrolo[2,3-c]pyridazin-7-yl)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 155593849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).