2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

C17H19NO4S — CID 6447749

IUPAC2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(/C=C/c2nc(CC(=O)O)cs2)ccc1OC(C)C
InChIInChI=1S/C17H19NO4S/c1-11(2)22-14-6-4-12(8-15(14)21-3)5-7-16-18-13(10-23-16)9-17(19)20/h4-8,10-11H,9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyPCGPPDKBDJKUFV-FNORWQNLSA-N
MW333.41 g/mol
LogP3.74
Rot. Bonds7

About 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid

2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (PubChem CID 6447749) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
PubChem CID6447749
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(/C=C/c2nc(CC(=O)O)cs2)ccc1OC(C)C
InChIInChI=1S/C17H19NO4S/c1-11(2)22-14-6-4-12(8-15(14)21-3)5-7-16-18-13(10-23-16)9-17(19)20/h4-8,10-11H,9H2,1-3H3,(H,19,20)/b7-5+
InChIKeyPCGPPDKBDJKUFV-FNORWQNLSA-N
XLogP3.74
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid (CID 6447749) is 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is COc1cc(/C=C/c2nc(CC(=O)O)cs2)ccc1OC(C)C.
What is the InChIKey of 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is PCGPPDKBDJKUFV-FNORWQNLSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-11(2)22-14-6-4-12(8-15(14)21-3)5-7-16-18-13(10-23-16)9-17(19)20/h4-8,10-11H,9H2,1-3H3,(H,19,20)/b7-5+.
What are the key properties of 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid?
2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 333.41 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(3-methoxy-4-propan-2-yloxyphenyl)ethenyl]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 6447749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).