(5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one

C19H13ClFN3OS — CID 51003398

IUPAC(5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Cl)cc23)S1
InChIInChI=1S/C19H13ClFN3OS/c20-13-3-6-16-15(8-13)12(7-17-18(25)23-19(22)26-17)10-24(16)9-11-1-4-14(21)5-2-11/h1-8,10H,9H2,(H2,22,23,25)/b17-7-
InChIKeyYDPNNACALBZBSF-IDUWFGFVSA-N
MW385.85 g/mol
LogP4.41
Rot. Bonds3

About (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 51003398) has the molecular formula C19H13ClFN3OS and a molecular weight of 385.85 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
PubChem CID51003398
Molecular FormulaC19H13ClFN3OS
Molecular Weight385.85 g/mol
Exact Mass385.05
IUPAC Name(5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESNC1=NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Cl)cc23)S1
InChIInChI=1S/C19H13ClFN3OS/c20-13-3-6-16-15(8-13)12(7-17-18(25)23-19(22)26-17)10-24(16)9-11-1-4-14(21)5-2-11/h1-8,10H,9H2,(H2,22,23,25)/b17-7-
InChIKeyYDPNNACALBZBSF-IDUWFGFVSA-N
XLogP4.41
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one (CID 51003398) is (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one is NC1=NC(=O)/C(=C/c2cn(Cc3ccc(F)cc3)c3ccc(Cl)cc23)S1.
What is the InChIKey of (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is YDPNNACALBZBSF-IDUWFGFVSA-N. The full InChI is InChI=1S/C19H13ClFN3OS/c20-13-3-6-16-15(8-13)12(7-17-18(25)23-19(22)26-17)10-24(16)9-11-1-4-14(21)5-2-11/h1-8,10H,9H2,(H2,22,23,25)/b17-7-.
What are the key properties of (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 385.85 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[5-chloro-1-[(4-fluorophenyl)methyl]indol-3-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 51003398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).