(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C21H15ClN2O4S — CID 60526495

IUPAC(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(Nc1ccc(OC(=O)C2CC(c3ccc(Cl)s3)=NO2)cc1)c1ccccc1
InChIInChI=1S/C21H15ClN2O4S/c22-19-11-10-18(29-19)16-12-17(28-24-16)21(26)27-15-8-6-14(7-9-15)23-20(25)13-4-2-1-3-5-13/h1-11,17H,12H2,(H,23,25)
InChIKeyDSMMSWMEZZMWSK-UHFFFAOYSA-N
MW426.88 g/mol
LogP4.75
Rot. Bonds5

About (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate

(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 60526495) has the molecular formula C21H15ClN2O4S and a molecular weight of 426.88 g/mol. Its IUPAC name is (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID60526495
Molecular FormulaC21H15ClN2O4S
Molecular Weight426.88 g/mol
Exact Mass426.04
IUPAC Name(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESO=C(Nc1ccc(OC(=O)C2CC(c3ccc(Cl)s3)=NO2)cc1)c1ccccc1
InChIInChI=1S/C21H15ClN2O4S/c22-19-11-10-18(29-19)16-12-17(28-24-16)21(26)27-15-8-6-14(7-9-15)23-20(25)13-4-2-1-3-5-13/h1-11,17H,12H2,(H,23,25)
InChIKeyDSMMSWMEZZMWSK-UHFFFAOYSA-N
XLogP4.75
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-acetamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate
CID 60524248
(5R)-3-(5-chlorothiophen-2-yl)-N-(4-pyrimidin-2-yloxyphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 97084934
3-(5-chlorothiophen-2-yl)-N-(4-cyclopentylsulfonylphenyl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 51121190
N-[4-chloro-3-(methylcarbamoyl)phenyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55891968
(4-benzamidophenyl) cyclopentanecarboxylate
CID 26191011
3-(5-chlorothiophen-2-yl)-N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 75463209
(4-benzamidophenyl) 2,3-dihydro-1-benzothiophene-2-carboxylate
CID 55487595
3-(5-chlorothiophen-2-yl)-N-[2-(cyclopropanecarbonylamino)ethyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 71939531
(5R)-N-[1-[(2-chlorophenyl)methyl]-6-oxo-3-pyridinyl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 52537526
N-[4-(4-acetamidophenyl)-1,3-thiazol-2-yl]-3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 60529664
3-(5-chlorothiophen-2-yl)-N-[2-[2-(methylamino)-2-oxoethyl]phenyl]-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 55872638
3-(5-chlorothiophen-2-yl)-N-prop-2-ynyl-4,5-dihydro-1,2-oxazole-5-carboxamide
CID 47301490

Frequently Asked Questions

What is the IUPAC name of (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 60526495) is (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is O=C(Nc1ccc(OC(=O)C2CC(c3ccc(Cl)s3)=NO2)cc1)c1ccccc1.
What is the InChIKey of (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is DSMMSWMEZZMWSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2O4S/c22-19-11-10-18(29-19)16-12-17(28-24-16)21(26)27-15-8-6-14(7-9-15)23-20(25)13-4-2-1-3-5-13/h1-11,17H,12H2,(H,23,25).
What are the key properties of (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
(4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 426.88 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzamidophenyl) 3-(5-chlorothiophen-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 60526495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).