2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide

C19H16BrN5O2S2 — CID 141472915

IUPAC2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(N(c2ccc(Br)cc2)c2ccc(N3C(=O)CNC3S)cc2)n1
InChIInChI=1S/C19H16BrN5O2S2/c20-11-1-3-12(4-2-11)24(19-23-15(10-29-19)17(21)27)13-5-7-14(8-6-13)25-16(26)9-22-18(25)28/h1-8,10,18,22,28H,9H2,(H2,21,27)
InChIKeyXCWRSKSRBFRNII-UHFFFAOYSA-N
MW490.41 g/mol
LogP3.62
Rot. Bonds5

About 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide

2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide (PubChem CID 141472915) has the molecular formula C19H16BrN5O2S2 and a molecular weight of 490.41 g/mol. Its IUPAC name is 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide
PubChem CID141472915
Molecular FormulaC19H16BrN5O2S2
Molecular Weight490.41 g/mol
Exact Mass488.99
IUPAC Name2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide
SMILESNC(=O)c1csc(N(c2ccc(Br)cc2)c2ccc(N3C(=O)CNC3S)cc2)n1
InChIInChI=1S/C19H16BrN5O2S2/c20-11-1-3-12(4-2-11)24(19-23-15(10-29-19)17(21)27)13-5-7-14(8-6-13)25-16(26)9-22-18(25)28/h1-8,10,18,22,28H,9H2,(H2,21,27)
InChIKeyXCWRSKSRBFRNII-UHFFFAOYSA-N
XLogP3.62
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.41
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide (CID 141472915) is 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide is NC(=O)c1csc(N(c2ccc(Br)cc2)c2ccc(N3C(=O)CNC3S)cc2)n1.
What is the InChIKey of 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide?
The InChIKey is XCWRSKSRBFRNII-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrN5O2S2/c20-11-1-3-12(4-2-11)24(19-23-15(10-29-19)17(21)27)13-5-7-14(8-6-13)25-16(26)9-22-18(25)28/h1-8,10,18,22,28H,9H2,(H2,21,27).
What are the key properties of 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide?
2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide has a molecular weight of 490.41 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(4-bromophenyl)-4-(5-oxo-2-sulfanylimidazolidin-1-yl)anilino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 141472915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).