N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide

C16H13F2N5O2S — CID 178112386

IUPACN-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(C)/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1
InChIInChI=1S/C16H13F2N5O2S/c1-9-12(26-8-19-9)16(24)23(2)20-7-10-3-5-11(6-4-10)14-21-22-15(25-14)13(17)18/h3-8,13H,1-2H3/b20-7+
InChIKeyVLXWTBWWJQSVDA-IFRROFPPSA-N
MW377.38 g/mol
LogP3.55
Rot. Bonds5

About N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide

N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide (PubChem CID 178112386) has the molecular formula C16H13F2N5O2S and a molecular weight of 377.38 g/mol. Its IUPAC name is N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide
PubChem CID178112386
Molecular FormulaC16H13F2N5O2S
Molecular Weight377.38 g/mol
Exact Mass377.08
IUPAC NameN-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide
SMILESCc1ncsc1C(=O)N(C)/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1
InChIInChI=1S/C16H13F2N5O2S/c1-9-12(26-8-19-9)16(24)23(2)20-7-10-3-5-11(6-4-10)14-21-22-15(25-14)13(17)18/h3-8,13H,1-2H3/b20-7+
InChIKeyVLXWTBWWJQSVDA-IFRROFPPSA-N
XLogP3.55
TPSA84.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.38
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide (CID 178112386) is N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide is Cc1ncsc1C(=O)N(C)/N=C/c1ccc(-c2nnc(C(F)F)o2)cc1.
What is the InChIKey of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
The InChIKey is VLXWTBWWJQSVDA-IFRROFPPSA-N. The full InChI is InChI=1S/C16H13F2N5O2S/c1-9-12(26-8-19-9)16(24)23(2)20-7-10-3-5-11(6-4-10)14-21-22-15(25-14)13(17)18/h3-8,13H,1-2H3/b20-7+.
What are the key properties of N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide?
N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide has a molecular weight of 377.38 g/mol, XLogP of 3.55, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methylideneamino]-N,4-dimethyl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 178112386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).