4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide

C15H12Br2N4O4S — CID 71452206

IUPAC4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide
SMILESCn1c(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br
InChIInChI=1S/C15H12Br2N4O4S/c1-19-11(6-10(16)13(19)17)14(23)18-20-12(22)7-26-15(20)8-2-4-9(5-3-8)21(24)25/h2-6,15H,7H2,1H3,(H,18,23)
InChIKeyPBSWZTLIUZAYDL-UHFFFAOYSA-N
MW504.16 g/mol
LogP3.38
Rot. Bonds4

About 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide

4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide (PubChem CID 71452206) has the molecular formula C15H12Br2N4O4S and a molecular weight of 504.16 g/mol. Its IUPAC name is 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide
PubChem CID71452206
Molecular FormulaC15H12Br2N4O4S
Molecular Weight504.16 g/mol
Exact Mass501.89
IUPAC Name4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide
SMILESCn1c(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br
InChIInChI=1S/C15H12Br2N4O4S/c1-19-11(6-10(16)13(19)17)14(23)18-20-12(22)7-26-15(20)8-2-4-9(5-3-8)21(24)25/h2-6,15H,7H2,1H3,(H,18,23)
InChIKeyPBSWZTLIUZAYDL-UHFFFAOYSA-N
XLogP3.38
TPSA97.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.16
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide?
The IUPAC name of 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide (CID 71452206) is 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide.
What is the SMILES notation for 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide?
The canonical SMILES for 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide is Cn1c(C(=O)NN2C(=O)CSC2c2ccc([N+](=O)[O-])cc2)cc(Br)c1Br.
What is the InChIKey of 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide?
The InChIKey is PBSWZTLIUZAYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12Br2N4O4S/c1-19-11(6-10(16)13(19)17)14(23)18-20-12(22)7-26-15(20)8-2-4-9(5-3-8)21(24)25/h2-6,15H,7H2,1H3,(H,18,23).
What are the key properties of 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide?
4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide has a molecular weight of 504.16 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-1-methyl-N-[2-(4-nitrophenyl)-4-oxo-1,3-thiazolidin-3-yl]pyrrole-2-carboxamide is sourced from PubChem (CID 71452206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).