N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide

C16H11Cl4N3O3S — CID 108760206

IUPACN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1nc(CNC(=O)C(C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cs1
InChIInChI=1S/C16H11Cl4N3O3S/c1-5(14(24)21-3-7-4-27-6(2)22-7)23-15(25)8-9(16(23)26)11(18)13(20)12(19)10(8)17/h4-5H,3H2,1-2H3,(H,21,24)
InChIKeyIYQBMTLGFPTVRX-UHFFFAOYSA-N
MW467.16 g/mol
LogP4.37
Rot. Bonds4

About N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide

N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide (PubChem CID 108760206) has the molecular formula C16H11Cl4N3O3S and a molecular weight of 467.16 g/mol. Its IUPAC name is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide.

Molecular Properties

Compound NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide
PubChem CID108760206
Molecular FormulaC16H11Cl4N3O3S
Molecular Weight467.16 g/mol
Exact Mass464.93
IUPAC NameN-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide
SMILESCc1nc(CNC(=O)C(C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cs1
InChIInChI=1S/C16H11Cl4N3O3S/c1-5(14(24)21-3-7-4-27-6(2)22-7)23-15(25)8-9(16(23)26)11(18)13(20)12(19)10(8)17/h4-5H,3H2,1-2H3,(H,21,24)
InChIKeyIYQBMTLGFPTVRX-UHFFFAOYSA-N
XLogP4.37
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.16
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 108760194
2-(1,3-dioxoisoindol-2-yl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]propanamide
CID 108760341
2-(aminomethyl)-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 65228946
2-(1,3-dioxoisoindol-2-yl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-phenylpropanamide
CID 108760210
3-amino-4-[(2-methyl-1,3-thiazol-4-yl)methylamino]-4-oxobutanoic acid
CID 64895360
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4-propan-2-ylphenoxy)propanamide
CID 108760271
2-(4-chloro-1-phenylpyrazol-3-yl)oxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]propanamide
CID 102567217
(2R)-2-amino-4-methylsulfanyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 104908213
2-amino-2-(4-methylphenyl)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 106151636
(2S)-2-amino-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-phenylacetamide
CID 104897686
2-bromo-N-[(2-methyl-1,3-thiazol-4-yl)methyl]acetamide
CID 63680112
(2S)-2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-3-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]butanamide
CID 100842764

Frequently Asked Questions

What is the IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide?
The IUPAC name of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide (CID 108760206) is N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide.
What is the SMILES notation for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide?
The canonical SMILES for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide is Cc1nc(CNC(=O)C(C)N2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)cs1.
What is the InChIKey of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide?
The InChIKey is IYQBMTLGFPTVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl4N3O3S/c1-5(14(24)21-3-7-4-27-6(2)22-7)23-15(25)8-9(16(23)26)11(18)13(20)12(19)10(8)17/h4-5H,3H2,1-2H3,(H,21,24).
What are the key properties of N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide?
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide has a molecular weight of 467.16 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)propanamide is sourced from PubChem (CID 108760206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).