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

C14H11F3N6OS2 — CID 15050538

IUPAC2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)cc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C14H11F3N6OS2/c1-5-2-6(14(15,16)17)3-8-9(5)21-13(26-8)22-10(24)7-4-25-12(20-7)23-11(18)19/h2-4H,1H3,(H,21,22,24)(H4,18,19,20,23)
InChIKeyANXXNJQBXKHVIP-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.24
Rot. Bonds3

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

2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 15050538) has the molecular formula C14H11F3N6OS2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID15050538
Molecular FormulaC14H11F3N6OS2
Molecular Weight400.41 g/mol
Exact Mass400.04
IUPAC Name2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCc1cc(C(F)(F)F)cc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C14H11F3N6OS2/c1-5-2-6(14(15,16)17)3-8-9(5)21-13(26-8)22-10(24)7-4-25-12(20-7)23-11(18)19/h2-4H,1H3,(H,21,22,24)(H4,18,19,20,23)
InChIKeyANXXNJQBXKHVIP-UHFFFAOYSA-N
XLogP3.24
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.24
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 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 15050538) is 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is Cc1cc(C(F)(F)F)cc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.
What is the InChIKey of 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is ANXXNJQBXKHVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6OS2/c1-5-2-6(14(15,16)17)3-8-9(5)21-13(26-8)22-10(24)7-4-25-12(20-7)23-11(18)19/h2-4H,1H3,(H,21,22,24)(H4,18,19,20,23).
What are the key properties of 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 400.41 g/mol, XLogP of 3.24, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-[4-methyl-6-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).