2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

C13H9F3N6OS2 — CID 15050518

IUPAC2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESNC(N)=Nc1nc(C(=O)Nc2nc3cccc(C(F)(F)F)c3s2)cs1
InChIInChI=1S/C13H9F3N6OS2/c14-13(15,16)5-2-1-3-6-8(5)25-12(19-6)21-9(23)7-4-24-11(20-7)22-10(17)18/h1-4H,(H,19,21,23)(H4,17,18,20,22)
InChIKeyVHHAMWKQZNIYCB-UHFFFAOYSA-N
MW386.38 g/mol
LogP2.93
Rot. Bonds3

About 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 15050518) has the molecular formula C13H9F3N6OS2 and a molecular weight of 386.38 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID15050518
Molecular FormulaC13H9F3N6OS2
Molecular Weight386.38 g/mol
Exact Mass386.02
IUPAC Name2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESNC(N)=Nc1nc(C(=O)Nc2nc3cccc(C(F)(F)F)c3s2)cs1
InChIInChI=1S/C13H9F3N6OS2/c14-13(15,16)5-2-1-3-6-8(5)25-12(19-6)21-9(23)7-4-24-11(20-7)22-10(17)18/h1-4H,(H,19,21,23)(H4,17,18,20,22)
InChIKeyVHHAMWKQZNIYCB-UHFFFAOYSA-N
XLogP2.93
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.38
LogP ≤ 52.93
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-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 15050518) is 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is NC(N)=Nc1nc(C(=O)Nc2nc3cccc(C(F)(F)F)c3s2)cs1.
What is the InChIKey of 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is VHHAMWKQZNIYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F3N6OS2/c14-13(15,16)5-2-1-3-6-8(5)25-12(19-6)21-9(23)7-4-24-11(20-7)22-10(17)18/h1-4H,(H,19,21,23)(H4,17,18,20,22).
What are the key properties of 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 386.38 g/mol, XLogP of 2.93, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-[7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).