2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole

C11H16ClN3S — CID 1475127

IUPAC2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESC=CCN1CCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3S/c1-2-3-14-4-6-15(7-5-14)9-10-8-13-11(12)16-10/h2,8H,1,3-7,9H2
InChIKeyALWBDIDUWDYQDZ-UHFFFAOYSA-N
MW257.79 g/mol
LogP2.10
Rot. Bonds4

About 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole

2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole (PubChem CID 1475127) has the molecular formula C11H16ClN3S and a molecular weight of 257.79 g/mol. Its IUPAC name is 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole
PubChem CID1475127
Molecular FormulaC11H16ClN3S
Molecular Weight257.79 g/mol
Exact Mass257.08
IUPAC Name2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole
SMILESC=CCN1CCN(Cc2cnc(Cl)s2)CC1
InChIInChI=1S/C11H16ClN3S/c1-2-3-14-4-6-15(7-5-14)9-10-8-13-11(12)16-10/h2,8H,1,3-7,9H2
InChIKeyALWBDIDUWDYQDZ-UHFFFAOYSA-N
XLogP2.10
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.79
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole (CID 1475127) is 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole is C=CCN1CCN(Cc2cnc(Cl)s2)CC1.
What is the InChIKey of 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole?
The InChIKey is ALWBDIDUWDYQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3S/c1-2-3-14-4-6-15(7-5-14)9-10-8-13-11(12)16-10/h2,8H,1,3-7,9H2.
What are the key properties of 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole?
2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole has a molecular weight of 257.79 g/mol, XLogP of 2.10, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(4-prop-2-enylpiperazin-1-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 1475127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).