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

C14H18N2O3S — CID 16780597

IUPAC(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)CC(C)Oc1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-9(2)8-10(3)19-13-11(4-5-12(17)18)16-6-7-20-14(16)15-13/h4-7,9-10H,8H2,1-3H3,(H,17,18)/b5-4+
InChIKeyBBAAOAQZSPIAHE-SNAWJCMRSA-N
MW294.38 g/mol
LogP3.31
Rot. Bonds6

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

(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (PubChem CID 16780597) has the molecular formula C14H18N2O3S and a molecular weight of 294.38 g/mol. Its IUPAC name is (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
PubChem CID16780597
Molecular FormulaC14H18N2O3S
Molecular Weight294.38 g/mol
Exact Mass294.10
IUPAC Name(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid
SMILESCC(C)CC(C)Oc1nc2sccn2c1/C=C/C(=O)O
InChIInChI=1S/C14H18N2O3S/c1-9(2)8-10(3)19-13-11(4-5-12(17)18)16-6-7-20-14(16)15-13/h4-7,9-10H,8H2,1-3H3,(H,17,18)/b5-4+
InChIKeyBBAAOAQZSPIAHE-SNAWJCMRSA-N
XLogP3.31
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 53.31
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-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid (CID 16780597) is (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is CC(C)CC(C)Oc1nc2sccn2c1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
The InChIKey is BBAAOAQZSPIAHE-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H18N2O3S/c1-9(2)8-10(3)19-13-11(4-5-12(17)18)16-6-7-20-14(16)15-13/h4-7,9-10H,8H2,1-3H3,(H,17,18)/b5-4+.
What are the key properties of (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid?
(E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid has a molecular weight of 294.38 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[6-(4-methylpentan-2-yloxy)imidazo[2,1-b][1,3]thiazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 16780597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).