(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid

C15H11NO3S — CID 7802637

IUPAC(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
SMILESO=C(O)C/C(=C\c1cccs1)c1nc2ccccc2o1
InChIInChI=1S/C15H11NO3S/c17-14(18)9-10(8-11-4-3-7-20-11)15-16-12-5-1-2-6-13(12)19-15/h1-8H,9H2,(H,17,18)/b10-8+
InChIKeyJCYWOJWTTCGYRA-CSKARUKUSA-N
MW285.32 g/mol
LogP3.90
Rot. Bonds4

About (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid

(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid (PubChem CID 7802637) has the molecular formula C15H11NO3S and a molecular weight of 285.32 g/mol. Its IUPAC name is (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
PubChem CID7802637
Molecular FormulaC15H11NO3S
Molecular Weight285.32 g/mol
Exact Mass285.05
IUPAC Name(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
SMILESO=C(O)C/C(=C\c1cccs1)c1nc2ccccc2o1
InChIInChI=1S/C15H11NO3S/c17-14(18)9-10(8-11-4-3-7-20-11)15-16-12-5-1-2-6-13(12)19-15/h1-8H,9H2,(H,17,18)/b10-8+
InChIKeyJCYWOJWTTCGYRA-CSKARUKUSA-N
XLogP3.90
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
CID 74766407
2-[(Z)-1-chloro-2-thiophen-2-ylethenyl]-1,3-benzoxazole
CID 9038828
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
CID 9038448
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
5-[2-(1,3-benzoxazol-2-yl)-3-carboxyprop-1-enyl]-2-hydroxybenzoic acid
CID 136543079
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-chloro-4,5-dihydroxyphenyl)but-3-enoic acid
CID 135574262
(E)-3-(1,3-benzoxazol-2-yl)-4-(5-bromo-2-fluorophenyl)but-3-enoic acid
CID 7504648
(E)-3-(1,3-benzoxazol-2-yl)-4-(3-propylimidazol-4-yl)but-3-enoic acid
CID 167819190
3-(1,3-benzoxazol-2-yl)-4-(9-ethylcarbazol-3-yl)but-3-enoic acid
CID 73247247
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
CID 3255472

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid (CID 7802637) is (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid is O=C(O)C/C(=C\c1cccs1)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid?
The InChIKey is JCYWOJWTTCGYRA-CSKARUKUSA-N. The full InChI is InChI=1S/C15H11NO3S/c17-14(18)9-10(8-11-4-3-7-20-11)15-16-12-5-1-2-6-13(12)19-15/h1-8H,9H2,(H,17,18)/b10-8+.
What are the key properties of (E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid?
(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid has a molecular weight of 285.32 g/mol, XLogP of 3.90, 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-thiophen-2-ylbut-3-enoic acid is sourced from PubChem (CID 7802637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).