N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide

C13H11ClN6OS2 — CID 15050539

IUPACN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
SMILESCc1cc(Cl)cc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C13H11ClN6OS2/c1-5-2-6(14)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)
InChIKeyNPEZUFNZUNHASM-UHFFFAOYSA-N
MW366.86 g/mol
LogP2.87
Rot. Bonds3

About N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide

N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide (PubChem CID 15050539) has the molecular formula C13H11ClN6OS2 and a molecular weight of 366.86 g/mol. Its IUPAC name is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
PubChem CID15050539
Molecular FormulaC13H11ClN6OS2
Molecular Weight366.86 g/mol
Exact Mass366.01
IUPAC NameN-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
SMILESCc1cc(Cl)cc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C13H11ClN6OS2/c1-5-2-6(14)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)
InChIKeyNPEZUFNZUNHASM-UHFFFAOYSA-N
XLogP2.87
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.86
LogP ≤ 52.87
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-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
The IUPAC name of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide (CID 15050539) is N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide is Cc1cc(Cl)cc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.
What is the InChIKey of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
The InChIKey is NPEZUFNZUNHASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN6OS2/c1-5-2-6(14)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).
What are the key properties of N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide?
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide has a molecular weight of 366.86 g/mol, XLogP of 2.87, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).