(Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid

C24H21NO5S — CID 42632477

IUPAC(Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
SMILESCO/C(=C\c1cccc2c(OCCc3nc(-c4ccccc4)oc3C)csc12)C(=O)O
InChIInChI=1S/C24H21NO5S/c1-15-19(25-23(30-15)16-7-4-3-5-8-16)11-12-29-21-14-31-22-17(9-6-10-18(21)22)13-20(28-2)24(26)27/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/b20-13-
InChIKeyFYBWBRDGMIEUGE-MOSHPQCFSA-N
MW435.50 g/mol
LogP5.56
Rot. Bonds8

About (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid

(Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid (PubChem CID 42632477) has the molecular formula C24H21NO5S and a molecular weight of 435.50 g/mol. Its IUPAC name is (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
PubChem CID42632477
Molecular FormulaC24H21NO5S
Molecular Weight435.50 g/mol
Exact Mass435.11
IUPAC Name(Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
SMILESCO/C(=C\c1cccc2c(OCCc3nc(-c4ccccc4)oc3C)csc12)C(=O)O
InChIInChI=1S/C24H21NO5S/c1-15-19(25-23(30-15)16-7-4-3-5-8-16)11-12-29-21-14-31-22-17(9-6-10-18(21)22)13-20(28-2)24(26)27/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/b20-13-
InChIKeyFYBWBRDGMIEUGE-MOSHPQCFSA-N
XLogP5.56
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.50
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-methoxy-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid
CID 66700012
(Z)-3-methoxy-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]but-3-en-2-one
CID 58995439
(Z)-2-ethoxy-3-[7-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-4-yl]prop-2-enoic acid
CID 18003480
5-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 85319247
4-(2-cyclopenta[b]thiopyran-4-yloxyethyl)-5-methyl-2-phenyl-1,3-oxazole
CID 141010481
5-methyl-4-[2-[(7-nitro-1-benzothiophen-4-yl)oxy]ethyl]-2-phenyl-1,3-oxazole
CID 15485664
5-methyl-4-[2-[(6-methyl-2-pyridinyl)oxy]ethyl]-2-phenyl-1,3-oxazole
CID 20723570
methyl 3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]prop-2-enoate
CID 54227540
4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzofuran-7-carbaldehyde
CID 18003567
5-methyl-4-(2-naphthalen-1-yloxyethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazole
CID 151600448
(2S)-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]-2-propoxypropanoic acid
CID 44591752
methyl (2S)-2-amino-3-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
CID 10714801

Frequently Asked Questions

What is the IUPAC name of (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
The IUPAC name of (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid (CID 42632477) is (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid.
What is the SMILES notation for (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
The canonical SMILES for (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid is CO/C(=C\c1cccc2c(OCCc3nc(-c4ccccc4)oc3C)csc12)C(=O)O.
What is the InChIKey of (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
The InChIKey is FYBWBRDGMIEUGE-MOSHPQCFSA-N. The full InChI is InChI=1S/C24H21NO5S/c1-15-19(25-23(30-15)16-7-4-3-5-8-16)11-12-29-21-14-31-22-17(9-6-10-18(21)22)13-20(28-2)24(26)27/h3-10,13-14H,11-12H2,1-2H3,(H,26,27)/b20-13-.
What are the key properties of (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid?
(Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid has a molecular weight of 435.50 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-methoxy-3-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]-1-benzothiophen-7-yl]prop-2-enoic acid is sourced from PubChem (CID 42632477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).