(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide

C13H16ClN3O3S — CID 103877078

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
SMILESCOCC(O)CCNC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C13H16ClN3O3S/c1-20-8-9(18)4-5-15-11(19)3-2-10-12(14)16-13-17(10)6-7-21-13/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,15,19)/b3-2+
InChIKeyBYNJSNNEYSKTKC-NSCUHMNNSA-N
MW329.81 g/mol
LogP1.58
Rot. Bonds7

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide (PubChem CID 103877078) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
PubChem CID103877078
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide
SMILESCOCC(O)CCNC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C13H16ClN3O3S/c1-20-8-9(18)4-5-15-11(19)3-2-10-12(14)16-13-17(10)6-7-21-13/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,15,19)/b3-2+
InChIKeyBYNJSNNEYSKTKC-NSCUHMNNSA-N
XLogP1.58
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861432
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[(E)-pent-3-enyl]prop-2-enamide
CID 115628070
3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113688
2-[[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]methyl]butanoic acid
CID 77061185
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-methylpropoxy)prop-2-enamide
CID 115409962
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]prop-2-enamide
CID 33157636
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-phenylpropyl)prop-2-enamide
CID 32979324
(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 94187219
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(2-pyridin-2-ylethyl)prop-2-enamide
CID 39897509
(E)-N-[2-(1,3-benzothiazol-2-yl)ethyl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 86907335

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide (CID 103877078) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide is COCC(O)CCNC(=O)/C=C/c1c(Cl)nc2sccn12.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
The InChIKey is BYNJSNNEYSKTKC-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-20-8-9(18)4-5-15-11(19)3-2-10-12(14)16-13-17(10)6-7-21-13/h2-3,6-7,9,18H,4-5,8H2,1H3,(H,15,19)/b3-2+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide has a molecular weight of 329.81 g/mol, XLogP of 1.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(3-hydroxy-4-methoxybutyl)prop-2-enamide is sourced from PubChem (CID 103877078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).