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

C17H13N8O2S2- — CID 59465543

IUPAC4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate
SMILESCC(=O)Nc1nc(C)c(-c2csc(/C([O-])=N/c3ccc(-c4nn[nH]n4)cc3)n2)s1
InChIInChI=1S/C17H14N8O2S2/c1-8-13(29-17(18-8)19-9(2)26)12-7-28-16(21-12)15(27)20-11-5-3-10(4-6-11)14-22-24-25-23-14/h3-7H,1-2H3,(H,20,27)(H,18,19,26)(H,22,23,24,25)/p-1
InChIKeyDAAOMBSKPSGXTG-UHFFFAOYSA-M
MW425.48 g/mol
LogP2.15
Rot. Bonds5

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

4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate (PubChem CID 59465543) has the molecular formula C17H13N8O2S2- and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate.

Molecular Properties

Compound Name4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate
PubChem CID59465543
Molecular FormulaC17H13N8O2S2-
Molecular Weight425.48 g/mol
Exact Mass425.06
IUPAC Name4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate
SMILESCC(=O)Nc1nc(C)c(-c2csc(/C([O-])=N/c3ccc(-c4nn[nH]n4)cc3)n2)s1
InChIInChI=1S/C17H14N8O2S2/c1-8-13(29-17(18-8)19-9(2)26)12-7-28-16(21-12)15(27)20-11-5-3-10(4-6-11)14-22-24-25-23-14/h3-7H,1-2H3,(H,20,27)(H,18,19,26)(H,22,23,24,25)/p-1
InChIKeyDAAOMBSKPSGXTG-UHFFFAOYSA-M
XLogP2.15
TPSA144.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 52.15
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-(2H-tetrazol-5-yl)-1,3-thiazole-2-carboxamide
CID 11989642
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
4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazole-2-carbonyl]amino]benzoic acid
CID 11989643
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-(piperidine-1-carbonyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 141164048
4-[[4-[4-methyl-2-(propanoylamino)-1,3-thiazol-5-yl]-1,3-thiazol-2-yl]amino]benzoate
CID 2230892
[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-(2-phenylethyl)-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 161394086
N-[5-[2-(4-acetamidoanilino)-1,3-thiazol-4-yl]-4-methyl-1,3-thiazol-2-yl]propanamide;hydrobromide
CID 2877340
3-[4-[[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]amino]phenyl]propanoic acid
CID 87682710
[4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-1,3-thiazol-2-yl]-phenylazanium
CID 3329207
N-[4-methyl-5-[2-[(4-nitrophenyl)methyl]-1,3-thiazol-4-yl]-1,3-thiazol-2-yl]acetamide
CID 159448235

Frequently Asked Questions

What is the IUPAC name of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
The IUPAC name of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate (CID 59465543) is 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-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-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
The canonical SMILES for 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate is CC(=O)Nc1nc(C)c(-c2csc(/C([O-])=N/c3ccc(-c4nn[nH]n4)cc3)n2)s1.
What is the InChIKey of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
The InChIKey is DAAOMBSKPSGXTG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N8O2S2/c1-8-13(29-17(18-8)19-9(2)26)12-7-28-16(21-12)15(27)20-11-5-3-10(4-6-11)14-22-24-25-23-14/h3-7H,1-2H3,(H,20,27)(H,18,19,26)(H,22,23,24,25)/p-1.
What are the key properties of 4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate?
4-(2-acetamido-4-methyl-1,3-thiazol-5-yl)-N-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate has a molecular weight of 425.48 g/mol, XLogP of 2.15, 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-[4-(2H-tetrazol-5-yl)phenyl]-1,3-thiazole-2-carboximidate is sourced from PubChem (CID 59465543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).