N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

C14H13F3N6OS — CID 89091266

IUPACN-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C(F)(F)F)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C14H13F3N6OS/c1-3-4-9(21-11(18)14(15,16)17)10-8(2)20-12(25-10)22-13(24)23-6-5-19-7-23/h3-7H,1H2,2H3,(H2,18,21)(H,20,22,24)/b9-4-
InChIKeyABBLHDXANQDIAJ-WTKPLQERSA-N
MW370.36 g/mol
LogP3.17
Rot. Bonds4

About N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide

N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (PubChem CID 89091266) has the molecular formula C14H13F3N6OS and a molecular weight of 370.36 g/mol. Its IUPAC name is N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.

Molecular Properties

Compound NameN-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
PubChem CID89091266
Molecular FormulaC14H13F3N6OS
Molecular Weight370.36 g/mol
Exact Mass370.08
IUPAC NameN-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide
SMILESC=C/C=C(\N=C(/N)C(F)(F)F)c1sc(NC(=O)n2ccnc2)nc1C
InChIInChI=1S/C14H13F3N6OS/c1-3-4-9(21-11(18)14(15,16)17)10-8(2)20-12(25-10)22-13(24)23-6-5-19-7-23/h3-7H,1H2,2H3,(H2,18,21)(H,20,22,24)/b9-4-
InChIKeyABBLHDXANQDIAJ-WTKPLQERSA-N
XLogP3.17
TPSA98.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.36
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The IUPAC name of N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide (CID 89091266) is N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide.
What is the SMILES notation for N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The canonical SMILES for N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is C=C/C=C(\N=C(/N)C(F)(F)F)c1sc(NC(=O)n2ccnc2)nc1C.
What is the InChIKey of N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
The InChIKey is ABBLHDXANQDIAJ-WTKPLQERSA-N. The full InChI is InChI=1S/C14H13F3N6OS/c1-3-4-9(21-11(18)14(15,16)17)10-8(2)20-12(25-10)22-13(24)23-6-5-19-7-23/h3-7H,1H2,2H3,(H2,18,21)(H,20,22,24)/b9-4-.
What are the key properties of N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide?
N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide has a molecular weight of 370.36 g/mol, XLogP of 3.17, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(1Z)-1-[(1-amino-2,2,2-trifluoroethylidene)amino]buta-1,3-dienyl]-4-methyl-1,3-thiazol-2-yl]imidazole-1-carboxamide is sourced from PubChem (CID 89091266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).