4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole

C11H12Cl2N4S2 — CID 80687206

IUPAC4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
SMILESClCc1sc(N2CCN(c3nccs3)CC2)nc1Cl
InChIInChI=1S/C11H12Cl2N4S2/c12-7-8-9(13)15-11(19-8)17-4-2-16(3-5-17)10-14-1-6-18-10/h1,6H,2-5,7H2
InChIKeyMXZPWQRNGLCUIM-UHFFFAOYSA-N
MW335.29 g/mol
LogP3.32
Rot. Bonds3

About 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole

4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole (PubChem CID 80687206) has the molecular formula C11H12Cl2N4S2 and a molecular weight of 335.29 g/mol. Its IUPAC name is 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole.

Molecular Properties

Compound Name4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
PubChem CID80687206
Molecular FormulaC11H12Cl2N4S2
Molecular Weight335.29 g/mol
Exact Mass333.99
IUPAC Name4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
SMILESClCc1sc(N2CCN(c3nccs3)CC2)nc1Cl
InChIInChI=1S/C11H12Cl2N4S2/c12-7-8-9(13)15-11(19-8)17-4-2-16(3-5-17)10-14-1-6-18-10/h1,6H,2-5,7H2
InChIKeyMXZPWQRNGLCUIM-UHFFFAOYSA-N
XLogP3.32
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole
CID 83151968
2-[4-(3-chloropropyl)piperazin-1-yl]-1,3-thiazole
CID 15743929
4-chloro-5-(chloromethyl)-2-(4-methoxypiperidin-1-yl)-1,3-thiazole
CID 80688038
2-[4-[6-(chloromethyl)pyridazin-3-yl]piperazin-1-yl]-1,3-thiazole
CID 61256786
2-[4-[4-(chloromethyl)-3-pyridinyl]piperazin-1-yl]-1,3-thiazole
CID 105067252
actinium;[4-(chloromethyl)phenyl]methylazanide;[4-[[4-(1,3-thiazol-2-yl)piperazin-1-yl]methyl]phenyl]methylazanide
CID 158755114
[2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazol-5-yl]methanamine
CID 62752365
ethane;2-pyrrolidin-1-yl-1,3-thiazole
CID 176952882
[4-chloro-2-(4-pyridin-2-ylpiperazin-1-yl)-1,3-thiazol-5-yl]methanol
CID 80692684
2-[4-(2-bromoethyl)piperazin-1-yl]-1,3-thiazole
CID 61288747
5-methyl-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylic acid
CID 115423373
2-[4-[(E)-3-chloroprop-2-enyl]piperazin-1-yl]-1,3-thiazole
CID 134001056

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole?
The IUPAC name of 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole (CID 80687206) is 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole.
What is the SMILES notation for 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole?
The canonical SMILES for 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole is ClCc1sc(N2CCN(c3nccs3)CC2)nc1Cl.
What is the InChIKey of 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole?
The InChIKey is MXZPWQRNGLCUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N4S2/c12-7-8-9(13)15-11(19-8)17-4-2-16(3-5-17)10-14-1-6-18-10/h1,6H,2-5,7H2.
What are the key properties of 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole?
4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole has a molecular weight of 335.29 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(chloromethyl)-2-[4-(1,3-thiazol-2-yl)piperazin-1-yl]-1,3-thiazole is sourced from PubChem (CID 80687206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).