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

C16H13NO3S — CID 9038315

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
SMILESCc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-21-14(10)8-11(9-15(18)19)16-17-12-4-2-3-5-13(12)20-16/h2-8H,9H2,1H3,(H,18,19)/b11-8+
InChIKeyZSCKSJIEWUEHCI-DHZHZOJOSA-N
MW299.35 g/mol
LogP4.21
Rot. Bonds4

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

(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid (PubChem CID 9038315) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
PubChem CID9038315
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
SMILESCc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-21-14(10)8-11(9-15(18)19)16-17-12-4-2-3-5-13(12)20-16/h2-8H,9H2,1H3,(H,18,19)/b11-8+
InChIKeyZSCKSJIEWUEHCI-DHZHZOJOSA-N
XLogP4.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.21
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-(3-methylthiophen-2-yl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid (CID 9038315) is (E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid is Cc1ccsc1/C=C(\CC(=O)O)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid?
The InChIKey is ZSCKSJIEWUEHCI-DHZHZOJOSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-6-7-21-14(10)8-11(9-15(18)19)16-17-12-4-2-3-5-13(12)20-16/h2-8H,9H2,1H3,(H,18,19)/b11-8+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 4.21, 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-(3-methylthiophen-2-yl)but-3-enoic acid is sourced from PubChem (CID 9038315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).