[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate

C17H11BrN2O3S — CID 1370336

IUPAC[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
SMILESNC1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)S1
InChIInChI=1S/C17H11BrN2O3S/c18-12-5-3-11(4-6-12)16(22)23-13-7-1-10(2-8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-9-
InChIKeyLKDVWCLCJBPWOZ-ZROIWOOFSA-N
MW403.26 g/mol
LogP3.60
Rot. Bonds3

About [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate

[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate (PubChem CID 1370336) has the molecular formula C17H11BrN2O3S and a molecular weight of 403.26 g/mol. Its IUPAC name is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
PubChem CID1370336
Molecular FormulaC17H11BrN2O3S
Molecular Weight403.26 g/mol
Exact Mass401.97
IUPAC Name[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate
SMILESNC1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)S1
InChIInChI=1S/C17H11BrN2O3S/c18-12-5-3-11(4-6-12)16(22)23-13-7-1-10(2-8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-9-
InChIKeyLKDVWCLCJBPWOZ-ZROIWOOFSA-N
XLogP3.60
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.26
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate (CID 1370336) is [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate is NC1=NC(=O)/C(=C/c2ccc(OC(=O)c3ccc(Br)cc3)cc2)S1.
What is the InChIKey of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
The InChIKey is LKDVWCLCJBPWOZ-ZROIWOOFSA-N. The full InChI is InChI=1S/C17H11BrN2O3S/c18-12-5-3-11(4-6-12)16(22)23-13-7-1-10(2-8-13)9-14-15(21)20-17(19)24-14/h1-9H,(H2,19,20,21)/b14-9-.
What are the key properties of [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate has a molecular weight of 403.26 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 1370336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).