N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride

C9H9ClN4OS — CID 22097901

IUPACN-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H8N4OS.ClH/c10-9(11)13-7(14)8-12-5-3-1-2-4-6(5)15-8;/h1-4H,(H4,10,11,13,14);1H
InChIKeyCNIVZGWEROXTSM-UHFFFAOYSA-N
MW256.72 g/mol
LogP1.13
Rot. Bonds1

About N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride

N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride (PubChem CID 22097901) has the molecular formula C9H9ClN4OS and a molecular weight of 256.72 g/mol. Its IUPAC name is N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
PubChem CID22097901
Molecular FormulaC9H9ClN4OS
Molecular Weight256.72 g/mol
Exact Mass256.02
IUPAC NameN-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride
SMILESCl.NC(N)=NC(=O)c1nc2ccccc2s1
InChIInChI=1S/C9H8N4OS.ClH/c10-9(11)13-7(14)8-12-5-3-1-2-4-6(5)15-8;/h1-4H,(H4,10,11,13,14);1H
InChIKeyCNIVZGWEROXTSM-UHFFFAOYSA-N
XLogP1.13
TPSA94.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.72
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1,3-benzothiazole-2-carbonyl(methanidyl)azanium
CID 59280493
1-(1,3-benzothiazol-2-yl)-N-(diaminomethylidene)-5-ethylpyrazole-4-carboxamide;hydrochloride
CID 22267916
(Z)-3-amino-2-(1,3-benzothiazol-2-yl)but-2-enamide
CID 59268188
N-phenyl-1,3-benzothiazole-2-carboxamide
CID 900706
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 86264452
2-[(4S)-4-amino-5-(1,3-benzothiazol-2-yl)-5-oxopentyl]guanidine
CID 46937165
1-(1,3-benzothiazol-2-yl)-3-hydroxyprop-2-en-1-one
CID 51508743
sulfanyl 1,3-benzothiazole-2-carboxylate
CID 87987373
1-(1,3-benzothiazol-2-yl)-1-hydroxyiminopropan-2-one
CID 135463874
2-(1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 3520954
2-methyl-1,3-benzothiazole;urea
CID 161197769
(2S)-2-amino-1-(1,3-benzothiazol-2-yl)-3-methylbutan-1-one
CID 10331599

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride?
The IUPAC name of N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride (CID 22097901) is N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride.
What is the SMILES notation for N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride?
The canonical SMILES for N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride is Cl.NC(N)=NC(=O)c1nc2ccccc2s1.
What is the InChIKey of N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride?
The InChIKey is CNIVZGWEROXTSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4OS.ClH/c10-9(11)13-7(14)8-12-5-3-1-2-4-6(5)15-8;/h1-4H,(H4,10,11,13,14);1H.
What are the key properties of N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride?
N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride has a molecular weight of 256.72 g/mol, XLogP of 1.13, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-1,3-benzothiazole-2-carboxamide;hydrochloride is sourced from PubChem (CID 22097901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).