[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

C20H14BrN3O4S — CID 23972068

IUPAC[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H14BrN3O4S/c1-11(28-19(26)13-4-7-15-17(8-13)27-10-22-15)18(25)24-20-23-16(9-29-20)12-2-5-14(21)6-3-12/h2-11H,1H3,(H,23,24,25)
InChIKeyIAALZXFERSJCQV-UHFFFAOYSA-N
MW472.32 g/mol
LogP4.90
Rot. Bonds5

About [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate

[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (PubChem CID 23972068) has the molecular formula C20H14BrN3O4S and a molecular weight of 472.32 g/mol. Its IUPAC name is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
PubChem CID23972068
Molecular FormulaC20H14BrN3O4S
Molecular Weight472.32 g/mol
Exact Mass470.99
IUPAC Name[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
SMILESCC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1
InChIInChI=1S/C20H14BrN3O4S/c1-11(28-19(26)13-4-7-15-17(8-13)27-10-22-15)18(25)24-20-23-16(9-29-20)12-2-5-14(21)6-3-12/h2-11H,1H3,(H,23,24,25)
InChIKeyIAALZXFERSJCQV-UHFFFAOYSA-N
XLogP4.90
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.32
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[(4-methyl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23860248
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3-aminobenzoate
CID 23888061
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 23803090
[1-(4-bromo-2-fluoroanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23773895
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
[1-[(6-ethoxy-1,3-benzothiazol-2-yl)amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944010
[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxopropan-2-yl] 2,3-bis(furan-2-yl)quinoxaline-6-carboxylate
CID 21232766
[(2R)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 3-acetamidobenzoate
CID 8821041
[(2R)-1-[[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 7794025
[(2S)-1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 7891821
[1-oxo-1-[(4-phenyl-1,3-thiazol-2-yl)amino]propan-2-yl] 4-tert-butylbenzoate
CID 4689295

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The IUPAC name of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate (CID 23972068) is [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The canonical SMILES for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is CC(OC(=O)c1ccc2ncoc2c1)C(=O)Nc1nc(-c2ccc(Br)cc2)cs1.
What is the InChIKey of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
The InChIKey is IAALZXFERSJCQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrN3O4S/c1-11(28-19(26)13-4-7-15-17(8-13)27-10-22-15)18(25)24-20-23-16(9-29-20)12-2-5-14(21)6-3-12/h2-11H,1H3,(H,23,24,25).
What are the key properties of [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate?
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate has a molecular weight of 472.32 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 23972068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).