3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C14H14N4O2S — CID 61236656

IUPAC3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCc1nn(-c2nc3sccn3c2C=CC(=O)O)c(C)c1C
InChIInChI=1S/C14H14N4O2S/c1-8-9(2)16-18(10(8)3)13-11(4-5-12(19)20)17-6-7-21-14(17)15-13/h4-7H,1-3H3,(H,19,20)
InChIKeySSDMATDVOGZIIA-UHFFFAOYSA-N
MW302.36 g/mol
LogP2.60
Rot. Bonds3

About 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 61236656) has the molecular formula C14H14N4O2S and a molecular weight of 302.36 g/mol. Its IUPAC name is 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID61236656
Molecular FormulaC14H14N4O2S
Molecular Weight302.36 g/mol
Exact Mass302.08
IUPAC Name3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCc1nn(-c2nc3sccn3c2C=CC(=O)O)c(C)c1C
InChIInChI=1S/C14H14N4O2S/c1-8-9(2)16-18(10(8)3)13-11(4-5-12(19)20)17-6-7-21-14(17)15-13/h4-7H,1-3H3,(H,19,20)
InChIKeySSDMATDVOGZIIA-UHFFFAOYSA-N
XLogP2.60
TPSA72.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 61236656) is 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is Cc1nn(-c2nc3sccn3c2C=CC(=O)O)c(C)c1C.
What is the InChIKey of 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is SSDMATDVOGZIIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2S/c1-8-9(2)16-18(10(8)3)13-11(4-5-12(19)20)17-6-7-21-14(17)15-13/h4-7H,1-3H3,(H,19,20).
What are the key properties of 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 302.36 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3,4,5-trimethylpyrazol-1-yl)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 61236656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).