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

C16H12Cl4N4O3S — CID 108750661

IUPACN-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(C)Cc1csc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)n1
InChIInChI=1S/C16H12Cl4N4O3S/c1-23(2)3-6-5-28-16(21-6)22-7(25)4-24-14(26)8-9(15(24)27)11(18)13(20)12(19)10(8)17/h5H,3-4H2,1-2H3,(H,21,22,25)
InChIKeyIIRLARWIHZBMKH-UHFFFAOYSA-N
MW482.18 g/mol
LogP4.05
Rot. Bonds5

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

N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 108750661) has the molecular formula C16H12Cl4N4O3S and a molecular weight of 482.18 g/mol. Its IUPAC name is N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID108750661
Molecular FormulaC16H12Cl4N4O3S
Molecular Weight482.18 g/mol
Exact Mass479.94
IUPAC NameN-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCN(C)Cc1csc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)n1
InChIInChI=1S/C16H12Cl4N4O3S/c1-23(2)3-6-5-28-16(21-6)22-7(25)4-24-14(26)8-9(15(24)27)11(18)13(20)12(19)10(8)17/h5H,3-4H2,1-2H3,(H,21,22,25)
InChIKeyIIRLARWIHZBMKH-UHFFFAOYSA-N
XLogP4.05
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.18
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

methyl 4-[[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]amino]-4-oxobutanoate
CID 108726651
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(2-methoxyphenoxy)acetamide
CID 108726536
2,4-dichloro-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]benzamide
CID 108726565
(E)-3-(4-chlorophenyl)-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 108750683
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanamide
CID 108750668
1-[(3,4-dichlorophenyl)methyl]-3-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]urea
CID 25051873
1-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-3-ethylthiourea
CID 108780363
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(3-methoxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108750653
N-[4-(chloromethyl)-1,3-thiazol-2-yl]propanamide
CID 10398016
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4-nitrophenoxy)acetamide
CID 108726626
4-butyl-N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxamide
CID 108726497
N-(3-chloro-2-methylphenyl)-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide
CID 46497724

Frequently Asked Questions

What is the IUPAC name of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide (CID 108750661) is N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is CN(C)Cc1csc(NC(=O)CN2C(=O)c3c(Cl)c(Cl)c(Cl)c(Cl)c3C2=O)n1.
What is the InChIKey of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is IIRLARWIHZBMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl4N4O3S/c1-23(2)3-6-5-28-16(21-6)22-7(25)4-24-14(26)8-9(15(24)27)11(18)13(20)12(19)10(8)17/h5H,3-4H2,1-2H3,(H,21,22,25).
What are the key properties of N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide?
N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 482.18 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(dimethylamino)methyl]-1,3-thiazol-2-yl]-2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 108750661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).