(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid

C14H19N3O2S — CID 43475756

IUPAC(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCCCCN(CC)c1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C14H19N3O2S/c1-3-5-8-16(4-2)13-11(6-7-12(18)19)17-9-10-20-14(17)15-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/b7-6+
InChIKeyHTZBVGCTCGDUAL-VOTSOKGWSA-N
MW293.39 g/mol
LogP3.12
Rot. Bonds7

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

(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 43475756) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID43475756
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCCCCN(CC)c1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C14H19N3O2S/c1-3-5-8-16(4-2)13-11(6-7-12(18)19)17-9-10-20-14(17)15-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/b7-6+
InChIKeyHTZBVGCTCGDUAL-VOTSOKGWSA-N
XLogP3.12
TPSA57.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 43475756) is (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CCCCN(CC)c1nc2sccn2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is HTZBVGCTCGDUAL-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-3-5-8-16(4-2)13-11(6-7-12(18)19)17-9-10-20-14(17)15-13/h6-7,9-10H,3-5,8H2,1-2H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 293.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-[butyl(ethyl)amino]imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 43475756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).