(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide

C13H17F3N6O6S3 — CID 70576827

IUPAC(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(=O)(=O)C(F)(F)F)cs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H13F3N6O2S3.C4H4O4/c10-9(11,12)23(19,20)18-6(13)1-2-21-3-5-4-22-8(16-5)17-7(14)15;5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,13,18)(H4,14,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVTJCJJHRQCSGQL-BTJKTKAUSA-N
MW506.51 g/mol
LogP0.59
Rot. Bonds9

About (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide

(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide (PubChem CID 70576827) has the molecular formula C13H17F3N6O6S3 and a molecular weight of 506.51 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide
PubChem CID70576827
Molecular FormulaC13H17F3N6O6S3
Molecular Weight506.51 g/mol
Exact Mass506.03
IUPAC Name(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide
SMILESNC(N)=Nc1nc(CSCCC(N)=NS(=O)(=O)C(F)(F)F)cs1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C9H13F3N6O2S3.C4H4O4/c10-9(11,12)23(19,20)18-6(13)1-2-21-3-5-4-22-8(16-5)17-7(14)15;5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,13,18)(H4,14,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVTJCJJHRQCSGQL-BTJKTKAUSA-N
XLogP0.59
TPSA224.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.51
LogP ≤ 50.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide?
The IUPAC name of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide (CID 70576827) is (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide?
The canonical SMILES for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide is NC(N)=Nc1nc(CSCCC(N)=NS(=O)(=O)C(F)(F)F)cs1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide?
The InChIKey is VTJCJJHRQCSGQL-BTJKTKAUSA-N. The full InChI is InChI=1S/C9H13F3N6O2S3.C4H4O4/c10-9(11,12)23(19,20)18-6(13)1-2-21-3-5-4-22-8(16-5)17-7(14)15;5-3(6)1-2-4(7)8/h4H,1-3H2,(H2,13,18)(H4,14,15,16,17);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide?
(Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide has a molecular weight of 506.51 g/mol, XLogP of 0.59, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-(trifluoromethylsulfonyl)propanimidamide is sourced from PubChem (CID 70576827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).