chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone

C21H31Cl2N3OS — CID 143281717

IUPACchloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
SMILESCCN(CC)C1CCN(C(C)=O)C1.CCl.Cc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C10H8ClNS.C10H20N2O.CH3Cl/c1-7-6-13-10(12-7)8-4-2-3-5-9(8)11;1-4-11(5-2)10-6-7-12(8-10)9(3)13;1-2/h2-6H,1H3;10H,4-8H2,1-3H3;1H3
InChIKeyCXKARSVCHWNGTQ-UHFFFAOYSA-N
MW444.47 g/mol
LogP5.58
Rot. Bonds4

About chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone

chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone (PubChem CID 143281717) has the molecular formula C21H31Cl2N3OS and a molecular weight of 444.47 g/mol. Its IUPAC name is chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Namechloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
PubChem CID143281717
Molecular FormulaC21H31Cl2N3OS
Molecular Weight444.47 g/mol
Exact Mass443.16
IUPAC Namechloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone
SMILESCCN(CC)C1CCN(C(C)=O)C1.CCl.Cc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C10H8ClNS.C10H20N2O.CH3Cl/c1-7-6-13-10(12-7)8-4-2-3-5-9(8)11;1-4-11(5-2)10-6-7-12(8-10)9(3)13;1-2/h2-6H,1H3;10H,4-8H2,1-3H3;1H3
InChIKeyCXKARSVCHWNGTQ-UHFFFAOYSA-N
XLogP5.58
TPSA36.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
The IUPAC name of chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone (CID 143281717) is chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
The canonical SMILES for chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone is CCN(CC)C1CCN(C(C)=O)C1.CCl.Cc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
The InChIKey is CXKARSVCHWNGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNS.C10H20N2O.CH3Cl/c1-7-6-13-10(12-7)8-4-2-3-5-9(8)11;1-4-11(5-2)10-6-7-12(8-10)9(3)13;1-2/h2-6H,1H3;10H,4-8H2,1-3H3;1H3.
What are the key properties of chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone?
chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone has a molecular weight of 444.47 g/mol, XLogP of 5.58, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;2-(2-chlorophenyl)-4-methyl-1,3-thiazole;1-[3-(diethylamino)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 143281717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).