2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide

C18H17F3N4O3S2 — CID 30087335

IUPAC2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C18H17F3N4O3S2/c19-18(20,21)30-13-4-1-12(2-5-13)3-6-15(26)23-24-16(27)14-11-29-17(22-14)25-7-9-28-10-8-25/h1-6,11H,7-10H2,(H,23,26)(H,24,27)/b6-3+
InChIKeyHEVHVIDPTIZSHT-ZZXKWVIFSA-N
MW458.49 g/mol
LogP3.07
Rot. Bonds5

About 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide

2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide (PubChem CID 30087335) has the molecular formula C18H17F3N4O3S2 and a molecular weight of 458.49 g/mol. Its IUPAC name is 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide.

Molecular Properties

Compound Name2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide
PubChem CID30087335
Molecular FormulaC18H17F3N4O3S2
Molecular Weight458.49 g/mol
Exact Mass458.07
IUPAC Name2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide
SMILESO=C(/C=C/c1ccc(SC(F)(F)F)cc1)NNC(=O)c1csc(N2CCOCC2)n1
InChIInChI=1S/C18H17F3N4O3S2/c19-18(20,21)30-13-4-1-12(2-5-13)3-6-15(26)23-24-16(27)14-11-29-17(22-14)25-7-9-28-10-8-25/h1-6,11H,7-10H2,(H,23,26)(H,24,27)/b6-3+
InChIKeyHEVHVIDPTIZSHT-ZZXKWVIFSA-N
XLogP3.07
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_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 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide?
The IUPAC name of 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide (CID 30087335) is 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide.
What is the SMILES notation for 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide?
The canonical SMILES for 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide is O=C(/C=C/c1ccc(SC(F)(F)F)cc1)NNC(=O)c1csc(N2CCOCC2)n1.
What is the InChIKey of 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide?
The InChIKey is HEVHVIDPTIZSHT-ZZXKWVIFSA-N. The full InChI is InChI=1S/C18H17F3N4O3S2/c19-18(20,21)30-13-4-1-12(2-5-13)3-6-15(26)23-24-16(27)14-11-29-17(22-14)25-7-9-28-10-8-25/h1-6,11H,7-10H2,(H,23,26)(H,24,27)/b6-3+.
What are the key properties of 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide?
2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide has a molecular weight of 458.49 g/mol, XLogP of 3.07, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-yl-N'-[(E)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoyl]-1,3-thiazole-4-carbohydrazide is sourced from PubChem (CID 30087335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).