[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

C23H24N2O4S — CID 2116264

IUPAC[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C23H24N2O4S/c1-4-5-17-8-11-20(21(12-17)27-3)28-14-22(26)29-13-19-15-30-23(25-19)24-18-9-6-16(2)7-10-18/h4-12,15H,13-14H2,1-3H3,(H,24,25)/b5-4+
InChIKeyQPFFYMQSRLDWGN-SNAWJCMRSA-N
MW424.52 g/mol
LogP5.36
Rot. Bonds9

About [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate

[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (PubChem CID 2116264) has the molecular formula C23H24N2O4S and a molecular weight of 424.52 g/mol. Its IUPAC name is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.

Molecular Properties

Compound Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
PubChem CID2116264
Molecular FormulaC23H24N2O4S
Molecular Weight424.52 g/mol
Exact Mass424.15
IUPAC Name[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
SMILESC/C=C/c1ccc(OCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)c(OC)c1
InChIInChI=1S/C23H24N2O4S/c1-4-5-17-8-11-20(21(12-17)27-3)28-14-22(26)29-13-19-15-30-23(25-19)24-18-9-6-16(2)7-10-18/h4-12,15H,13-14H2,1-3H3,(H,24,25)/b5-4+
InChIKeyQPFFYMQSRLDWGN-SNAWJCMRSA-N
XLogP5.36
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.52
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The IUPAC name of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate (CID 2116264) is [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate.
What is the SMILES notation for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The canonical SMILES for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is C/C=C/c1ccc(OCC(=O)OCc2csc(Nc3ccc(C)cc3)n2)c(OC)c1.
What is the InChIKey of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
The InChIKey is QPFFYMQSRLDWGN-SNAWJCMRSA-N. The full InChI is InChI=1S/C23H24N2O4S/c1-4-5-17-8-11-20(21(12-17)27-3)28-14-22(26)29-13-19-15-30-23(25-19)24-18-9-6-16(2)7-10-18/h4-12,15H,13-14H2,1-3H3,(H,24,25)/b5-4+.
What are the key properties of [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate?
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate has a molecular weight of 424.52 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate is sourced from PubChem (CID 2116264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).