2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide

C15H19F2N5O2S — CID 146292127

IUPAC2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(C(=C/NC)\NC(=O)c1csc(C(F)F)n1)/N1CCC(C)(C)C1=O
InChIInChI=1S/C15H19F2N5O2S/c1-15(2)4-5-22(14(15)24)11(18)8(6-19-3)20-12(23)9-7-25-13(21-9)10(16)17/h6-7,10,18-19H,4-5H2,1-3H3,(H,20,23)/b8-6+,18-11+
InChIKeyGLBYDVYOZNJFSO-LUGMUVPOSA-N
MW371.41 g/mol
LogP2.11
Rot. Bonds5

About 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide

2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 146292127) has the molecular formula C15H19F2N5O2S and a molecular weight of 371.41 g/mol. Its IUPAC name is 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID146292127
Molecular FormulaC15H19F2N5O2S
Molecular Weight371.41 g/mol
Exact Mass371.12
IUPAC Name2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide
SMILES[H]/N=C(C(=C/NC)\NC(=O)c1csc(C(F)F)n1)/N1CCC(C)(C)C1=O
InChIInChI=1S/C15H19F2N5O2S/c1-15(2)4-5-22(14(15)24)11(18)8(6-19-3)20-12(23)9-7-25-13(21-9)10(16)17/h6-7,10,18-19H,4-5H2,1-3H3,(H,20,23)/b8-6+,18-11+
InChIKeyGLBYDVYOZNJFSO-LUGMUVPOSA-N
XLogP2.11
TPSA98.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 52.11
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-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide (CID 146292127) is 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide is [H]/N=C(C(=C/NC)\NC(=O)c1csc(C(F)F)n1)/N1CCC(C)(C)C1=O.
What is the InChIKey of 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is GLBYDVYOZNJFSO-LUGMUVPOSA-N. The full InChI is InChI=1S/C15H19F2N5O2S/c1-15(2)4-5-22(14(15)24)11(18)8(6-19-3)20-12(23)9-7-25-13(21-9)10(16)17/h6-7,10,18-19H,4-5H2,1-3H3,(H,20,23)/b8-6+,18-11+.
What are the key properties of 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide?
2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 371.41 g/mol, XLogP of 2.11, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-N-[(E)-3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-3-imino-1-(methylamino)prop-1-en-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 146292127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).