N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide

C13H12Cl2N2O2S — CID 166207921

IUPACN-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide
SMILESCCc1ncsc1C(=O)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H12Cl2N2O2S/c1-2-10-12(20-6-17-10)13(19)16-5-7-3-8(14)4-9(15)11(7)18/h3-4,6,18H,2,5H2,1H3,(H,16,19)
InChIKeyYXJKOMRGYLPFRU-UHFFFAOYSA-N
MW331.22 g/mol
LogP3.65
Rot. Bonds4

About N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide

N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide (PubChem CID 166207921) has the molecular formula C13H12Cl2N2O2S and a molecular weight of 331.22 g/mol. Its IUPAC name is N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide
PubChem CID166207921
Molecular FormulaC13H12Cl2N2O2S
Molecular Weight331.22 g/mol
Exact Mass330.00
IUPAC NameN-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide
SMILESCCc1ncsc1C(=O)NCc1cc(Cl)cc(Cl)c1O
InChIInChI=1S/C13H12Cl2N2O2S/c1-2-10-12(20-6-17-10)13(19)16-5-7-3-8(14)4-9(15)11(7)18/h3-4,6,18H,2,5H2,1H3,(H,16,19)
InChIKeyYXJKOMRGYLPFRU-UHFFFAOYSA-N
XLogP3.65
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.22
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide (CID 166207921) is N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide is CCc1ncsc1C(=O)NCc1cc(Cl)cc(Cl)c1O.
What is the InChIKey of N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide?
The InChIKey is YXJKOMRGYLPFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Cl2N2O2S/c1-2-10-12(20-6-17-10)13(19)16-5-7-3-8(14)4-9(15)11(7)18/h3-4,6,18H,2,5H2,1H3,(H,16,19).
What are the key properties of N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide?
N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide has a molecular weight of 331.22 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dichloro-2-hydroxyphenyl)methyl]-4-ethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 166207921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).