[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate

C21H15Cl2N3O4S — CID 23916198

IUPAC[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C21H15Cl2N3O4S/c1-2-16(30-20(28)12-4-3-5-17-18(12)24-10-29-17)19(27)26-21-25-15(9-31-21)11-6-7-13(22)14(23)8-11/h3-10,16H,2H2,1H3,(H,25,26,27)
InChIKeyXBXIBKBMJGUEHM-UHFFFAOYSA-N
MW476.34 g/mol
LogP5.83
Rot. Bonds6

About [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate

[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (PubChem CID 23916198) has the molecular formula C21H15Cl2N3O4S and a molecular weight of 476.34 g/mol. Its IUPAC name is [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
PubChem CID23916198
Molecular FormulaC21H15Cl2N3O4S
Molecular Weight476.34 g/mol
Exact Mass475.02
IUPAC Name[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
SMILESCCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1
InChIInChI=1S/C21H15Cl2N3O4S/c1-2-16(30-20(28)12-4-3-5-17-18(12)24-10-29-17)19(27)26-21-25-15(9-31-21)11-6-7-13(22)14(23)8-11/h3-10,16H,2H2,1H3,(H,25,26,27)
InChIKeyXBXIBKBMJGUEHM-UHFFFAOYSA-N
XLogP5.83
TPSA94.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.34
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23773560
[1-(4-acetamidoanilino)-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23972279
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] quinoxaline-5-carboxylate
CID 23888158
[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23971636
[1-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23944152
[1-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-3-carboxylate
CID 23999967
[1-[(4-methyl-2-pyridinyl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate
CID 23888336
[2-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 1,3-benzoxazole-4-carboxylate
CID 23859885
[1-oxo-1-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]butan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23744947
[1-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-chloropyridine-4-carboxylate
CID 23831957
[1-[[4-(4-bromophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 3-aminobenzoate
CID 23944140
[1-[[4-(2-chlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 2-(1H-benzimidazol-2-yl)benzoate
CID 23860352

Frequently Asked Questions

What is the IUPAC name of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The IUPAC name of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate (CID 23916198) is [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The canonical SMILES for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is CCC(OC(=O)c1cccc2ocnc12)C(=O)Nc1nc(-c2ccc(Cl)c(Cl)c2)cs1.
What is the InChIKey of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
The InChIKey is XBXIBKBMJGUEHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15Cl2N3O4S/c1-2-16(30-20(28)12-4-3-5-17-18(12)24-10-29-17)19(27)26-21-25-15(9-31-21)11-6-7-13(22)14(23)8-11/h3-10,16H,2H2,1H3,(H,25,26,27).
What are the key properties of [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate?
[1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate has a molecular weight of 476.34 g/mol, XLogP of 5.83, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-1-oxobutan-2-yl] 1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 23916198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).