2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide

C13H16N6O2S2 — CID 59650872

IUPAC2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide
SMILESCC(=O)Nc1nc(CCc2ncc(CC(=O)N=C(N)N)s2)cs1
InChIInChI=1S/C13H16N6O2S2/c1-7(20)17-13-18-8(6-22-13)2-3-11-16-5-9(23-11)4-10(21)19-12(14)15/h5-6H,2-4H2,1H3,(H,17,18,20)(H4,14,15,19,21)
InChIKeyNDBNOBHZPAFERB-UHFFFAOYSA-N
MW352.45 g/mol
LogP0.69
Rot. Bonds6

About 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide

2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide (PubChem CID 59650872) has the molecular formula C13H16N6O2S2 and a molecular weight of 352.45 g/mol. Its IUPAC name is 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide.

Molecular Properties

Compound Name2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide
PubChem CID59650872
Molecular FormulaC13H16N6O2S2
Molecular Weight352.45 g/mol
Exact Mass352.08
IUPAC Name2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide
SMILESCC(=O)Nc1nc(CCc2ncc(CC(=O)N=C(N)N)s2)cs1
InChIInChI=1S/C13H16N6O2S2/c1-7(20)17-13-18-8(6-22-13)2-3-11-16-5-9(23-11)4-10(21)19-12(14)15/h5-6H,2-4H2,1H3,(H,17,18,20)(H4,14,15,19,21)
InChIKeyNDBNOBHZPAFERB-UHFFFAOYSA-N
XLogP0.69
TPSA136.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 50.69
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'}

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Related Compounds

2-(2-methyl-1,3-thiazol-4-yl)-N-(1,3-thiazol-2-yl)acetamide
CID 17595210
2-(2-acetamidothiazol-4-yl)-N-(5-methylthiazol-2-yl)acetamide
CID 49679332
3-(2-(3-cyclohexylureido)thiazol-4-yl)-N-(thiazol-2-yl)propanamide
CID 27454237
N-(4-cyclopropyl-1,3-thiazol-2-yl)-1-(1,3-thiazol-2-yl)piperidine-4-carboxamide
CID 72135399
(2S)-2-[methyl-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]amino]-N-(1,3-thiazol-2-yl)propanamide
CID 124756266
2,2,2-trifluoro-N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]-1,3-thiazol-2-yl]acetamide
CID 11211132
2,2,3,3,3-pentafluoro-N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]-1,3-thiazol-2-yl]propanamide
CID 11293282
3,3,3-trifluoro-N-[4-[2-oxo-2-[(5-propan-2-yl-1,3-thiazol-2-yl)amino]ethyl]-1,3-thiazol-2-yl]propanamide
CID 11349873
2-[2-[(2-fluoroacetyl)amino]-1,3-thiazol-4-yl]-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 11739377
[2-[[5-[[2-[[2-(diethylcarbamothioylsulfanyl)acetyl]amino]-1,3-thiazol-5-yl]methyl]-1,3-thiazol-2-yl]amino]-2-oxoethyl] N,N-diethylcarbamodithioate
CID 71654642
Ethyl (4-(2-((5-methylthiazol-2-yl)amino)-2-oxoethyl)thiazol-2-yl)carbamate
CID 45503639
2-(2-acetamido-1,3-thiazol-4-yl)-N-(5-propan-2-yl-1,3-thiazol-2-yl)acetamide
CID 9905320

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide?
The IUPAC name of 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide (CID 59650872) is 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide.
What is the SMILES notation for 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide?
The canonical SMILES for 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide is CC(=O)Nc1nc(CCc2ncc(CC(=O)N=C(N)N)s2)cs1.
What is the InChIKey of 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide?
The InChIKey is NDBNOBHZPAFERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2S2/c1-7(20)17-13-18-8(6-22-13)2-3-11-16-5-9(23-11)4-10(21)19-12(14)15/h5-6H,2-4H2,1H3,(H,17,18,20)(H4,14,15,19,21).
What are the key properties of 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide?
2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide has a molecular weight of 352.45 g/mol, XLogP of 0.69, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(2-acetamido-1,3-thiazol-4-yl)ethyl]-1,3-thiazol-5-yl]-N-(diaminomethylidene)acetamide is sourced from PubChem (CID 59650872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).