2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride

C12H13ClFN5OS — CID 24855352

IUPAC2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
SMILESCl.NC(N)=Nc1nc(CC(=O)Nc2ccc(F)cc2)cs1
InChIInChI=1S/C12H12FN5OS.ClH/c13-7-1-3-8(4-2-7)16-10(19)5-9-6-20-12(17-9)18-11(14)15;/h1-4,6H,5H2,(H,16,19)(H4,14,15,17,18);1H
InChIKeyLCVWCPSMLCWWLK-UHFFFAOYSA-N
MW329.79 g/mol
LogP1.79
Rot. Bonds4

About 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride

2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride (PubChem CID 24855352) has the molecular formula C12H13ClFN5OS and a molecular weight of 329.79 g/mol. Its IUPAC name is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride.

Molecular Properties

Compound Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
PubChem CID24855352
Molecular FormulaC12H13ClFN5OS
Molecular Weight329.79 g/mol
Exact Mass329.05
IUPAC Name2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride
SMILESCl.NC(N)=Nc1nc(CC(=O)Nc2ccc(F)cc2)cs1
InChIInChI=1S/C12H12FN5OS.ClH/c13-7-1-3-8(4-2-7)16-10(19)5-9-6-20-12(17-9)18-11(14)15;/h1-4,6H,5H2,(H,16,19)(H4,14,15,17,18);1H
InChIKeyLCVWCPSMLCWWLK-UHFFFAOYSA-N
XLogP1.79
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.79
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N-(4-cyanophenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide;hydrochloride
CID 24855407
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-ethylphenyl)acetamide
CID 24855468
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-phenoxyphenyl)acetamide
CID 24855603
N-(3-chloro-4-methylphenyl)-2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]acetamide
CID 24855351
2-[2-[(dimethylamino)methyl]-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 110386782
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-[2,6-dichloro-4-(trifluoromethyl)phenyl]acetamide
CID 24855605
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-methoxy-2-methylphenyl)acetamide;hydrochloride
CID 24855608
N-(3,4-difluorophenyl)-2-[2-(4-fluoroanilino)-1,3-thiazol-4-yl]acetamide
CID 30941160
2-[2-(2,6-dichlorophenyl)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide
CID 8744734
N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]benzamide
CID 20930709
2-methylpropyl N-[4-[2-(4-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 16884036
4-[[2-[2-(aminomethyl)-1,3-thiazol-4-yl]acetyl]amino]benzamide
CID 82547522

Frequently Asked Questions

What is the IUPAC name of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride?
The IUPAC name of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride (CID 24855352) is 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride.
What is the SMILES notation for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride?
The canonical SMILES for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride is Cl.NC(N)=Nc1nc(CC(=O)Nc2ccc(F)cc2)cs1.
What is the InChIKey of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride?
The InChIKey is LCVWCPSMLCWWLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN5OS.ClH/c13-7-1-3-8(4-2-7)16-10(19)5-9-6-20-12(17-9)18-11(14)15;/h1-4,6H,5H2,(H,16,19)(H4,14,15,17,18);1H.
What are the key properties of 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride?
2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride has a molecular weight of 329.79 g/mol, XLogP of 1.79, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]-N-(4-fluorophenyl)acetamide;hydrochloride is sourced from PubChem (CID 24855352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).