2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide

C12H12N6O4S — CID 28559465

IUPAC2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide
SMILESNC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C12H12N6O4S/c13-11(14)17-12-16-10(20)8(23-12)5-9(19)15-6-2-1-3-7(4-6)18(21)22/h1-4,8H,5H2,(H,15,19)(H4,13,14,16,17,20)/t8-/m1/s1
InChIKeyQBYMYKDJFVQQSM-MRVPVSSYSA-N
MW336.33 g/mol
LogP0.19
Rot. Bonds4

About 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide

2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide (PubChem CID 28559465) has the molecular formula C12H12N6O4S and a molecular weight of 336.33 g/mol. Its IUPAC name is 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide
PubChem CID28559465
Molecular FormulaC12H12N6O4S
Molecular Weight336.33 g/mol
Exact Mass336.06
IUPAC Name2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide
SMILESNC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1
InChIInChI=1S/C12H12N6O4S/c13-11(14)17-12-16-10(20)8(23-12)5-9(19)15-6-2-1-3-7(4-6)18(21)22/h1-4,8H,5H2,(H,15,19)(H4,13,14,16,17,20)/t8-/m1/s1
InChIKeyQBYMYKDJFVQQSM-MRVPVSSYSA-N
XLogP0.19
TPSA166.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-pyrrolidin-1-yl-1,3-thiazol-5-yl]acetamide
CID 30097397
2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(2,5-dichlorophenyl)acetamide
CID 29102657
2-[(5S)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-ethylacetamide
CID 97183669
N-(3-nitrophenyl)-2-[(2E,5R)-4-oxo-2-(phenylhydrazinylidene)-1,3-thiazolidin-5-yl]acetamide
CID 135618395
2-cyclohexyl-N-(3-nitrophenyl)acetamide
CID 1121006
2-[(5S)-2-(4-chlorophenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135775065
2-[(5S)-2-benzylimino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135836355
2-[(5S)-2-(2,6-dimethylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135692139
2-iodo-N-(3-nitrophenyl)acetamide
CID 12611682
N-(3-nitrophenyl)-2-piperidin-4-ylacetamide
CID 119670753
2-[(5S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylimino)-4-oxo-1,3-thiazolidin-5-yl]-N-(3-nitrophenyl)acetamide
CID 135794860
N-(3-nitrophenyl)-2-[(5S)-4-oxo-2-phenylimino-3-prop-2-enyl-1,3-thiazolidin-5-yl]acetamide
CID 2363185

Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide?
The IUPAC name of 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide (CID 28559465) is 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide?
The canonical SMILES for 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide is NC(N)=NC1=NC(=O)[C@@H](CC(=O)Nc2cccc([N+](=O)[O-])c2)S1.
What is the InChIKey of 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide?
The InChIKey is QBYMYKDJFVQQSM-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H12N6O4S/c13-11(14)17-12-16-10(20)8(23-12)5-9(19)15-6-2-1-3-7(4-6)18(21)22/h1-4,8H,5H2,(H,15,19)(H4,13,14,16,17,20)/t8-/m1/s1.
What are the key properties of 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide?
2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide has a molecular weight of 336.33 g/mol, XLogP of 0.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-2-(diaminomethylideneamino)-4-oxo-1,3-thiazol-5-yl]-N-(3-nitrophenyl)acetamide is sourced from PubChem (CID 28559465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).