N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride

C13H12Cl2N6OS2 — CID 45264300

IUPACN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.Cl
InChIInChI=1S/C13H11ClN6OS2.ClH/c1-5-6(14)2-3-8-9(5)18-13(23-8)19-10(21)7-4-22-12(17-7)20-11(15)16;/h2-4H,1H3,(H,18,19,21)(H4,15,16,17,20);1H
InChIKeyVZXHENXQWBHQFF-UHFFFAOYSA-N
MW403.32 g/mol
LogP3.29
Rot. Bonds3

About N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride

N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 45264300) has the molecular formula C13H12Cl2N6OS2 and a molecular weight of 403.32 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID45264300
Molecular FormulaC13H12Cl2N6OS2
Molecular Weight403.32 g/mol
Exact Mass401.99
IUPAC NameN-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCc1c(Cl)ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.Cl
InChIInChI=1S/C13H11ClN6OS2.ClH/c1-5-6(14)2-3-8-9(5)18-13(23-8)19-10(21)7-4-22-12(17-7)20-11(15)16;/h2-4H,1H3,(H,18,19,21)(H4,15,16,17,20);1H
InChIKeyVZXHENXQWBHQFF-UHFFFAOYSA-N
XLogP3.29
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.32
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride (CID 45264300) is N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride is Cc1c(Cl)ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.Cl.
What is the InChIKey of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is VZXHENXQWBHQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6OS2.ClH/c1-5-6(14)2-3-8-9(5)18-13(23-8)19-10(21)7-4-22-12(17-7)20-11(15)16;/h2-4H,1H3,(H,18,19,21)(H4,15,16,17,20);1H.
What are the key properties of N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride?
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 403.32 g/mol, XLogP of 3.29, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45264300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).