3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C14H17N3O3S — CID 76904438

IUPAC3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCOCCN(c1nc2sccn2c1C=CC(=O)O)C1CC1
InChIInChI=1S/C14H17N3O3S/c1-20-8-6-16(10-2-3-10)13-11(4-5-12(18)19)17-7-9-21-14(17)15-13/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyRSDQAAFBGPUFFG-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.11
Rot. Bonds7

About 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 76904438) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID76904438
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCOCCN(c1nc2sccn2c1C=CC(=O)O)C1CC1
InChIInChI=1S/C14H17N3O3S/c1-20-8-6-16(10-2-3-10)13-11(4-5-12(18)19)17-7-9-21-14(17)15-13/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,19)
InChIKeyRSDQAAFBGPUFFG-UHFFFAOYSA-N
XLogP2.11
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.11
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-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 76904438) is 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is COCCN(c1nc2sccn2c1C=CC(=O)O)C1CC1.
What is the InChIKey of 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is RSDQAAFBGPUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-20-8-6-16(10-2-3-10)13-11(4-5-12(18)19)17-7-9-21-14(17)15-13/h4-5,7,9-10H,2-3,6,8H2,1H3,(H,18,19).
What are the key properties of 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 307.38 g/mol, XLogP of 2.11, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[cyclopropyl(2-methoxyethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 76904438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).