4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid

C19H9BrF2N2O4S — CID 58191522

IUPAC4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C19H9BrF2N2O4S/c20-9-6-5-8(14(21)15(9)22)16-13(19(26)27)11(7-29-16)23-17(25)18-24-10-3-1-2-4-12(10)28-18/h1-7H,(H,23,25)(H,26,27)
InChIKeyWNNISTDZUIJWON-UHFFFAOYSA-N
MW479.26 g/mol
LogP5.55
Rot. Bonds4

About 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid

4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid (PubChem CID 58191522) has the molecular formula C19H9BrF2N2O4S and a molecular weight of 479.26 g/mol. Its IUPAC name is 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid.

Molecular Properties

Compound Name4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid
PubChem CID58191522
Molecular FormulaC19H9BrF2N2O4S
Molecular Weight479.26 g/mol
Exact Mass477.94
IUPAC Name4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid
SMILESO=C(Nc1csc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C19H9BrF2N2O4S/c20-9-6-5-8(14(21)15(9)22)16-13(19(26)27)11(7-29-16)23-17(25)18-24-10-3-1-2-4-12(10)28-18/h1-7H,(H,23,25)(H,26,27)
InChIKeyWNNISTDZUIJWON-UHFFFAOYSA-N
XLogP5.55
TPSA92.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.26
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?
The IUPAC name of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid (CID 58191522) is 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid.
What is the SMILES notation for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?
The canonical SMILES for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid is O=C(Nc1csc(-c2ccc(Br)c(F)c2F)c1C(=O)O)c1nc2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?
The InChIKey is WNNISTDZUIJWON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H9BrF2N2O4S/c20-9-6-5-8(14(21)15(9)22)16-13(19(26)27)11(7-29-16)23-17(25)18-24-10-3-1-2-4-12(10)28-18/h1-7H,(H,23,25)(H,26,27).
What are the key properties of 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid?
4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid has a molecular weight of 479.26 g/mol, XLogP of 5.55, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazole-2-carbonylamino)-2-(4-bromo-2,3-difluorophenyl)thiophene-3-carboxylic acid is sourced from PubChem (CID 58191522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).