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

C20H19ClN4O3S2 — CID 37348672

IUPAC(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H19ClN4O3S2/c21-19-17(25-13-14-29-20(25)22-19)6-7-18(26)23-9-11-24(12-10-23)30(27,28)15-8-16-4-2-1-3-5-16/h1-8,13-15H,9-12H2/b7-6+,15-8+
InChIKeyQSBVWXUBUICWAT-FTLCMBAGSA-N
MW462.98 g/mol
LogP3.21
Rot. Bonds5

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

(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 37348672) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-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-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
PubChem CID37348672
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one
SMILESO=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C20H19ClN4O3S2/c21-19-17(25-13-14-29-20(25)22-19)6-7-18(26)23-9-11-24(12-10-23)30(27,28)15-8-16-4-2-1-3-5-16/h1-8,13-15H,9-12H2/b7-6+,15-8+
InChIKeyQSBVWXUBUICWAT-FTLCMBAGSA-N
XLogP3.21
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(E)-2-phenylethenyl]sulfonylpiperazin-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-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one (CID 37348672) is (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-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-[(E)-2-phenylethenyl]sulfonylpiperazin-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-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is O=C(/C=C/c1c(Cl)nc2sccn12)N1CCN(S(=O)(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
The InChIKey is QSBVWXUBUICWAT-FTLCMBAGSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c21-19-17(25-13-14-29-20(25)22-19)6-7-18(26)23-9-11-24(12-10-23)30(27,28)15-8-16-4-2-1-3-5-16/h1-8,13-15H,9-12H2/b7-6+,15-8+.
What are the key properties of (E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one?
(E)-3-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 462.98 g/mol, XLogP of 3.21, 5 rotatable bonds, 0 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)-1-[4-[(E)-2-phenylethenyl]sulfonylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 37348672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).