(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

C17H18ClN5O2S — CID 51269679

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(CN2CCN(C(=O)/C=C/c3c(Cl)nc4sccn34)CC2)on1
InChIInChI=1S/C17H18ClN5O2S/c1-12-10-13(25-20-12)11-21-4-6-22(7-5-21)15(24)3-2-14-16(18)19-17-23(14)8-9-26-17/h2-3,8-10H,4-7,11H2,1H3/b3-2+
InChIKeyIYSFXECGDCEPRA-NSCUHMNNSA-N
MW391.88 g/mol
LogP2.70
Rot. Bonds4

About (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (PubChem CID 51269679) has the molecular formula C17H18ClN5O2S and a molecular weight of 391.88 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
PubChem CID51269679
Molecular FormulaC17H18ClN5O2S
Molecular Weight391.88 g/mol
Exact Mass391.09
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one
SMILESCc1cc(CN2CCN(C(=O)/C=C/c3c(Cl)nc4sccn34)CC2)on1
InChIInChI=1S/C17H18ClN5O2S/c1-12-10-13(25-20-12)11-21-4-6-22(7-5-21)15(24)3-2-14-16(18)19-17-23(14)8-9-26-17/h2-3,8-10H,4-7,11H2,1H3/b3-2+
InChIKeyIYSFXECGDCEPRA-NSCUHMNNSA-N
XLogP2.70
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.88
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one (CID 51269679) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is Cc1cc(CN2CCN(C(=O)/C=C/c3c(Cl)nc4sccn34)CC2)on1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
The InChIKey is IYSFXECGDCEPRA-NSCUHMNNSA-N. The full InChI is InChI=1S/C17H18ClN5O2S/c1-12-10-13(25-20-12)11-21-4-6-22(7-5-21)15(24)3-2-14-16(18)19-17-23(14)8-9-26-17/h2-3,8-10H,4-7,11H2,1H3/b3-2+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one has a molecular weight of 391.88 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 51269679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).