4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate

C18H13N6O4S2- — CID 135965513

IUPAC4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate
SMILESCC(=O)Nc1nc(C)c(-c2csc(/C([O-])=N/c3cccc(-c4n[nH]c(=O)o4)c3)n2)s1
InChIInChI=1S/C18H14N6O4S2/c1-8-13(30-17(19-8)20-9(2)25)12-7-29-16(22-12)14(26)21-11-5-3-4-10(6-11)15-23-24-18(27)28-15/h3-7H,1-2H3,(H,21,26)(H,24,27)(H,19,20,25)/p-1
InChIKeyRCXWQPZIKRYCPX-UHFFFAOYSA-M
MW441.47 g/mol
LogP2.32
Rot. Bonds5

About 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate

4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate (PubChem CID 135965513) has the molecular formula C18H13N6O4S2- and a molecular weight of 441.47 g/mol. Its IUPAC name is 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate.

Molecular Properties

Compound Name4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate
PubChem CID135965513
Molecular FormulaC18H13N6O4S2-
Molecular Weight441.47 g/mol
Exact Mass441.04
IUPAC Name4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate
SMILESCC(=O)Nc1nc(C)c(-c2csc(/C([O-])=N/c3cccc(-c4n[nH]c(=O)o4)c3)n2)s1
InChIInChI=1S/C18H14N6O4S2/c1-8-13(30-17(19-8)20-9(2)25)12-7-29-16(22-12)14(26)21-11-5-3-4-10(6-11)15-23-24-18(27)28-15/h3-7H,1-2H3,(H,21,26)(H,24,27)(H,19,20,25)/p-1
InChIKeyRCXWQPZIKRYCPX-UHFFFAOYSA-M
XLogP2.32
TPSA149.19 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate
CID 59465543
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
CID 11989643
4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-(2H-tetrazol-5-yl)-1,3-thiazole-2-carboxamide
CID 11989642
N-[4-methyl-5-[2-(piperidine-1-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 141164048
N-[4-methyl-5-[2-(3-methylsulfonylanilino)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 11258329
N-[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-2-bromoacetamide
CID 155567806
N-[4-methyl-5-[2-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 161394086
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium
CID 3329207
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium bromide
CID 18527007
N-[5-[2-(1-benzofuran-5-ylmethyl)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]acetamide
CID 158093249
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-(4-methylphenyl)azanium
CID 3341375
N-[4-methyl-5-[2-(4-methyl-2-oxo-3-phenylpiperazin-1-yl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 139907938

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
The IUPAC name of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate (CID 135965513) is 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate.
What is the SMILES notation for 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
The canonical SMILES for 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate is CC(=O)Nc1nc(C)c(-c2csc(/C([O-])=N/c3cccc(-c4n[nH]c(=O)o4)c3)n2)s1.
What is the InChIKey of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
The InChIKey is RCXWQPZIKRYCPX-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14N6O4S2/c1-8-13(30-17(19-8)20-9(2)25)12-7-29-16(22-12)14(26)21-11-5-3-4-10(6-11)15-23-24-18(27)28-15/h3-7H,1-2H3,(H,21,26)(H,24,27)(H,19,20,25)/p-1.
What are the key properties of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate has a molecular weight of 441.47 g/mol, XLogP of 2.32, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[3-(2-oxo-3H-1,3,4-oxadiazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate is sourced from PubChem (CID 135965513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).