(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid

C15H10BrNO3S — CID 7504645

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(Br)cs1)c1nc2ccccc2o1
InChIInChI=1S/C15H10BrNO3S/c16-10-7-11(21-8-10)5-9(6-14(18)19)15-17-12-3-1-2-4-13(12)20-15/h1-5,7-8H,6H2,(H,18,19)/b9-5+
InChIKeyGTNBBLKXMBLSLW-WEVVVXLNSA-N
MW364.22 g/mol
LogP4.67
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid

(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid (PubChem CID 7504645) has the molecular formula C15H10BrNO3S and a molecular weight of 364.22 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid
PubChem CID7504645
Molecular FormulaC15H10BrNO3S
Molecular Weight364.22 g/mol
Exact Mass362.96
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(Br)cs1)c1nc2ccccc2o1
InChIInChI=1S/C15H10BrNO3S/c16-10-7-11(21-8-10)5-9(6-14(18)19)15-17-12-3-1-2-4-13(12)20-15/h1-5,7-8H,6H2,(H,18,19)/b9-5+
InChIKeyGTNBBLKXMBLSLW-WEVVVXLNSA-N
XLogP4.67
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.22
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid (CID 7504645) is (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid is O=C(O)C/C(=C\c1cc(Br)cs1)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid?
The InChIKey is GTNBBLKXMBLSLW-WEVVVXLNSA-N. The full InChI is InChI=1S/C15H10BrNO3S/c16-10-7-11(21-8-10)5-9(6-14(18)19)15-17-12-3-1-2-4-13(12)20-15/h1-5,7-8H,6H2,(H,18,19)/b9-5+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid has a molecular weight of 364.22 g/mol, XLogP of 4.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromothiophen-2-yl)but-3-enoic acid is sourced from PubChem (CID 7504645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).