N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide

C20H14BrN3O3S2 — CID 1398263

IUPACN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1Br
InChIInChI=1S/C20H14BrN3O3S2/c1-26-16-7-6-11(8-13(16)21)14-10-29-20(22-14)24-19(28)23-18(25)17-9-12-4-2-3-5-15(12)27-17/h2-10H,1H3,(H2,22,23,24,25,28)
InChIKeyMCTKZDOANKMUOK-UHFFFAOYSA-N
MW488.39 g/mol
LogP5.45
Rot. Bonds4

About N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide

N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide (PubChem CID 1398263) has the molecular formula C20H14BrN3O3S2 and a molecular weight of 488.39 g/mol. Its IUPAC name is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide
PubChem CID1398263
Molecular FormulaC20H14BrN3O3S2
Molecular Weight488.39 g/mol
Exact Mass486.97
IUPAC NameN-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide
SMILESCOc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1Br
InChIInChI=1S/C20H14BrN3O3S2/c1-26-16-7-6-11(8-13(16)21)14-10-29-20(22-14)24-19(28)23-18(25)17-9-12-4-2-3-5-15(12)27-17/h2-10H,1H3,(H2,22,23,24,25,28)
InChIKeyMCTKZDOANKMUOK-UHFFFAOYSA-N
XLogP5.45
TPSA76.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.39
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide?
The IUPAC name of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide (CID 1398263) is N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide is COc1ccc(-c2csc(NC(=S)NC(=O)c3cc4ccccc4o3)n2)cc1Br.
What is the InChIKey of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide?
The InChIKey is MCTKZDOANKMUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O3S2/c1-26-16-7-6-11(8-13(16)21)14-10-29-20(22-14)24-19(28)23-18(25)17-9-12-4-2-3-5-15(12)27-17/h2-10H,1H3,(H2,22,23,24,25,28).
What are the key properties of N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide?
N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide has a molecular weight of 488.39 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3-bromo-4-methoxyphenyl)-1,3-thiazol-2-yl]carbamothioyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 1398263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).