N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

C19H23ClN2O5S — CID 67224052

IUPACN-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOC(COc1ccc(C(C)=O)c(NC(=O)c2csc(C(C)C)n2)c1Cl)OC
InChIInChI=1S/C19H23ClN2O5S/c1-10(2)19-21-13(9-28-19)18(24)22-17-12(11(3)23)6-7-14(16(17)20)27-8-15(25-4)26-5/h6-7,9-10,15H,8H2,1-5H3,(H,22,24)
InChIKeySFODEBFICOSBQN-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.37
Rot. Bonds9

About N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide

N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (PubChem CID 67224052) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
PubChem CID67224052
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC NameN-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide
SMILESCOC(COc1ccc(C(C)=O)c(NC(=O)c2csc(C(C)C)n2)c1Cl)OC
InChIInChI=1S/C19H23ClN2O5S/c1-10(2)19-21-13(9-28-19)18(24)22-17-12(11(3)23)6-7-14(16(17)20)27-8-15(25-4)26-5/h6-7,9-10,15H,8H2,1-5H3,(H,22,24)
InChIKeySFODEBFICOSBQN-UHFFFAOYSA-N
XLogP4.37
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide (CID 67224052) is N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is COC(COc1ccc(C(C)=O)c(NC(=O)c2csc(C(C)C)n2)c1Cl)OC.
What is the InChIKey of N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
The InChIKey is SFODEBFICOSBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c1-10(2)19-21-13(9-28-19)18(24)22-17-12(11(3)23)6-7-14(16(17)20)27-8-15(25-4)26-5/h6-7,9-10,15H,8H2,1-5H3,(H,22,24).
What are the key properties of N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide?
N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide has a molecular weight of 426.92 g/mol, XLogP of 4.37, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-acetyl-2-chloro-3-(2,2-dimethoxyethoxy)phenyl]-2-propan-2-yl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 67224052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).