2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

C9H11Cl2N3O2S — CID 896324

IUPAC2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(Cl)Cl)sc1C(=O)N(C)C
InChIInChI=1S/C9H11Cl2N3O2S/c1-4-5(8(16)14(2)3)17-9(12-4)13-7(15)6(10)11/h6H,1-3H3,(H,12,13,15)
InChIKeyKOHMILAYNCXYHB-UHFFFAOYSA-N
MW296.18 g/mol
LogP1.90
Rot. Bonds3

About 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide

2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (PubChem CID 896324) has the molecular formula C9H11Cl2N3O2S and a molecular weight of 296.18 g/mol. Its IUPAC name is 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
PubChem CID896324
Molecular FormulaC9H11Cl2N3O2S
Molecular Weight296.18 g/mol
Exact Mass294.99
IUPAC Name2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
SMILESCc1nc(NC(=O)C(Cl)Cl)sc1C(=O)N(C)C
InChIInChI=1S/C9H11Cl2N3O2S/c1-4-5(8(16)14(2)3)17-9(12-4)13-7(15)6(10)11/h6H,1-3H3,(H,12,13,15)
InChIKeyKOHMILAYNCXYHB-UHFFFAOYSA-N
XLogP1.90
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.18
LogP ≤ 51.90
H-Bond Donors ≤ 51
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 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide (CID 896324) is 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is Cc1nc(NC(=O)C(Cl)Cl)sc1C(=O)N(C)C.
What is the InChIKey of 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is KOHMILAYNCXYHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11Cl2N3O2S/c1-4-5(8(16)14(2)3)17-9(12-4)13-7(15)6(10)11/h6H,1-3H3,(H,12,13,15).
What are the key properties of 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide?
2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 296.18 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,2-dichloroacetyl)amino]-N,N,4-trimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 896324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).