N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide

C20H21FN4OS — CID 9194768

IUPACN-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide
SMILESCC[C@@H]1CN=C(Nc2ccc(/C(C)=N\NC(=O)c3ccc(F)cc3)cc2)S1
InChIInChI=1S/C20H21FN4OS/c1-3-18-12-22-20(27-18)23-17-10-6-14(7-11-17)13(2)24-25-19(26)15-4-8-16(21)9-5-15/h4-11,18H,3,12H2,1-2H3,(H,22,23)(H,25,26)/b24-13-/t18-/m1/s1
InChIKeyLBRGKJKNPRIVPG-WTZXFZKGSA-N
MW384.48 g/mol
LogP4.27
Rot. Bonds5

About N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide

N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide (PubChem CID 9194768) has the molecular formula C20H21FN4OS and a molecular weight of 384.48 g/mol. Its IUPAC name is N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide
PubChem CID9194768
Molecular FormulaC20H21FN4OS
Molecular Weight384.48 g/mol
Exact Mass384.14
IUPAC NameN-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide
SMILESCC[C@@H]1CN=C(Nc2ccc(/C(C)=N\NC(=O)c3ccc(F)cc3)cc2)S1
InChIInChI=1S/C20H21FN4OS/c1-3-18-12-22-20(27-18)23-17-10-6-14(7-11-17)13(2)24-25-19(26)15-4-8-16(21)9-5-15/h4-11,18H,3,12H2,1-2H3,(H,22,23)(H,25,26)/b24-13-/t18-/m1/s1
InChIKeyLBRGKJKNPRIVPG-WTZXFZKGSA-N
XLogP4.27
TPSA65.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide?
The IUPAC name of N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide (CID 9194768) is N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide.
What is the SMILES notation for N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide?
The canonical SMILES for N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide is CC[C@@H]1CN=C(Nc2ccc(/C(C)=N\NC(=O)c3ccc(F)cc3)cc2)S1.
What is the InChIKey of N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide?
The InChIKey is LBRGKJKNPRIVPG-WTZXFZKGSA-N. The full InChI is InChI=1S/C20H21FN4OS/c1-3-18-12-22-20(27-18)23-17-10-6-14(7-11-17)13(2)24-25-19(26)15-4-8-16(21)9-5-15/h4-11,18H,3,12H2,1-2H3,(H,22,23)(H,25,26)/b24-13-/t18-/m1/s1.
What are the key properties of N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide?
N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide has a molecular weight of 384.48 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-[4-[[(5R)-5-ethyl-4,5-dihydro-1,3-thiazol-2-yl]amino]phenyl]ethylideneamino]-4-fluorobenzamide is sourced from PubChem (CID 9194768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).