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

C16H13NO3S — CID 74766407

IUPAC(Z)-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-FLIBITNWSA-N
MW299.35 g/mol
LogP4.21
Rot. Bonds4

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

(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid (PubChem CID 74766407) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name(Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid
PubChem CID74766407
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name(Z)-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-FLIBITNWSA-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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Related Compounds

(E)-3-(1,3-benzoxazol-2-yl)-4-thiophen-2-ylbut-3-enoic acid
CID 7802637
(E)-3-(1,3-benzoxazol-2-yl)-4-quinoxalin-2-ylbut-3-enoic acid
CID 9038605
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)but-3-enoic acid
CID 9038448
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
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-bromo-3-nitrophenyl)but-3-enoic acid
CID 9038339
(E)-3-(1,3-benzoxazol-2-yl)-4-[4-(3-methylbutoxy)phenyl]but-3-enoic acid
CID 6212513
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-tert-butylphenyl)but-3-enoate
CID 7986829
(E)-3-(1,3-benzoxazol-2-yl)-4-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)but-3-enoic acid
CID 9038559

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid?
The IUPAC name of (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid (CID 74766407) is (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid.
What is the SMILES notation for (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid?
The canonical SMILES for (Z)-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 (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid?
The InChIKey is ZSCKSJIEWUEHCI-FLIBITNWSA-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 (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid?
(Z)-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 (Z)-3-(1,3-benzoxazol-2-yl)-4-(3-methylthiophen-2-yl)but-3-enoic acid is sourced from PubChem (CID 74766407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).