(5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one

C16H14BrN3OS — CID 2175710

IUPAC(5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3OS/c1-9-7-11(8-14-15(21)19-16(18)22-14)10(2)20(9)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H2,18,19,21)/b14-8-
InChIKeyRCMSWEPEXRUTTJ-ZSOIEALJSA-N
MW376.28 g/mol
LogP3.79
Rot. Bonds2

About (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one

(5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 2175710) has the molecular formula C16H14BrN3OS and a molecular weight of 376.28 g/mol. Its IUPAC name is (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

Compound Name(5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one
PubChem CID2175710
Molecular FormulaC16H14BrN3OS
Molecular Weight376.28 g/mol
Exact Mass375.00
IUPAC Name(5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one
SMILESCc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccc(Br)cc1
InChIInChI=1S/C16H14BrN3OS/c1-9-7-11(8-14-15(21)19-16(18)22-14)10(2)20(9)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H2,18,19,21)/b14-8-
InChIKeyRCMSWEPEXRUTTJ-ZSOIEALJSA-N
XLogP3.79
TPSA60.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.28
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
The IUPAC name of (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one (CID 2175710) is (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one.
What is the SMILES notation for (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
The canonical SMILES for (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one is Cc1cc(/C=C2\SC(N)=NC2=O)c(C)n1-c1ccc(Br)cc1.
What is the InChIKey of (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
The InChIKey is RCMSWEPEXRUTTJ-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H14BrN3OS/c1-9-7-11(8-14-15(21)19-16(18)22-14)10(2)20(9)13-5-3-12(17)4-6-13/h3-8H,1-2H3,(H2,18,19,21)/b14-8-.
What are the key properties of (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one?
(5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 376.28 g/mol, XLogP of 3.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-amino-5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 2175710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).