(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide

C12H14ClN3OS — CID 94187219

IUPAC(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCC[C@@H](C)NC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C12H14ClN3OS/c1-3-8(2)14-10(17)5-4-9-11(13)15-12-16(9)6-7-18-12/h4-8H,3H2,1-2H3,(H,14,17)/b5-4+/t8-/m1/s1
InChIKeyOBEIVKBYKLAJKS-WTSVBCDHSA-N
MW283.78 g/mol
LogP2.98
Rot. Bonds4

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

(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (PubChem CID 94187219) has the molecular formula C12H14ClN3OS and a molecular weight of 283.78 g/mol. Its IUPAC name is (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
PubChem CID94187219
Molecular FormulaC12H14ClN3OS
Molecular Weight283.78 g/mol
Exact Mass283.05
IUPAC Name(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
SMILESCC[C@@H](C)NC(=O)/C=C/c1c(Cl)nc2sccn12
InChIInChI=1S/C12H14ClN3OS/c1-3-8(2)14-10(17)5-4-9-11(13)15-12-16(9)6-7-18-12/h4-8H,3H2,1-2H3,(H,14,17)/b5-4+/t8-/m1/s1
InChIKeyOBEIVKBYKLAJKS-WTSVBCDHSA-N
XLogP2.98
TPSA46.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.78
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(1-cyclopropylethyl)prop-2-enamide
CID 47113826
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methylprop-2-enamide
CID 60630731
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
2-[[(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoyl]amino]acetic acid
CID 43354436
2-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61244376
N-(2-butan-2-ylpyrazol-3-yl)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide
CID 78778468
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(5-hydroxy-4-methylpentyl)prop-2-enamide
CID 103861432
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(1-hydroxy-3-methylpentan-3-yl)prop-2-enamide
CID 103946121
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-methyl-N-(2-methylpropyl)prop-2-enamide
CID 47163397
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-N-(4-ethylphenyl)prop-2-enamide
CID 37345011
3-[3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enoylamino]-2-hydroxypropanoic acid
CID 77113688

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide (CID 94187219) is (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is CC[C@@H](C)NC(=O)/C=C/c1c(Cl)nc2sccn12.
What is the InChIKey of (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
The InChIKey is OBEIVKBYKLAJKS-WTSVBCDHSA-N. The full InChI is InChI=1S/C12H14ClN3OS/c1-3-8(2)14-10(17)5-4-9-11(13)15-12-16(9)6-7-18-12/h4-8H,3H2,1-2H3,(H,14,17)/b5-4+/t8-/m1/s1.
What are the key properties of (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide?
(E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide has a molecular weight of 283.78 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(2R)-butan-2-yl]-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)prop-2-enamide is sourced from PubChem (CID 94187219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).