(E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

C26H26Cl2N2O5S — CID 23119056

IUPAC(E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIInChI=1S/C26H26Cl2N2O5S/c1-4-5-9-35-13-16-7-6-8-18(23(16)34-3)22-14-36-26(29-22)30-24(31)17-11-20(27)19(21(28)12-17)10-15(2)25(32)33/h6-8,10-12,14H,4-5,9,13H2,1-3H3,(H,32,33)(H,29,30,31)/b15-10+
InChIKeySFKAGJPKAVKUFA-XNTDXEJSSA-N
MW549.48 g/mol
LogP7.18
Rot. Bonds11

About (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid

(E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (PubChem CID 23119056) has the molecular formula C26H26Cl2N2O5S and a molecular weight of 549.48 g/mol. Its IUPAC name is (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
PubChem CID23119056
Molecular FormulaC26H26Cl2N2O5S
Molecular Weight549.48 g/mol
Exact Mass548.09
IUPAC Name(E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
SMILESCCCCOCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC
InChIInChI=1S/C26H26Cl2N2O5S/c1-4-5-9-35-13-16-7-6-8-18(23(16)34-3)22-14-36-26(29-22)30-24(31)17-11-20(27)19(21(28)12-17)10-15(2)25(32)33/h6-8,10-12,14H,4-5,9,13H2,1-3H3,(H,32,33)(H,29,30,31)/b15-10+
InChIKeySFKAGJPKAVKUFA-XNTDXEJSSA-N
XLogP7.18
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.48
LogP ≤ 57.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-[2,6-dichloro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119137
3-[2,6-dichloro-4-[[4-[3-(3-cyclohexylpropoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 91490054
(E)-3-[2,6-difluoro-4-[[4-[3-(heptoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119265
(E)-3-[2,6-dichloro-4-[[4-(3-heptoxy-2-methoxyphenyl)-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119293
(E)-3-[4-[[4-[3-[(1S)-1-butoxybutyl]-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid
CID 87547270
(E)-3-[2,6-dichloro-4-[[4-[3-[2-(2-ethoxyethoxy)ethoxymethyl]-2-fluorophenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119518
3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1S)-2-methyl-1-propoxypropyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 90704982
(E)-3-[2,6-dichloro-4-[[4-[2-methoxy-3-[(1R)-1-methoxyheptyl]phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 87473338
(E)-3-[2,6-difluoro-4-[[4-[2-methoxy-3-(3-methylbutoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 23119459
(Z)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(heptoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methoxyprop-2-enoic acid
CID 87681707
3-[2,6-difluoro-4-[[4-[2-fluoro-3-(pentoxymethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 74018343
3-[2,6-dichloro-4-[[4-[2-methoxy-3-(4-methylpentoxy)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
CID 91034118

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid (CID 23119056) is (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is CCCCOCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1OC.
What is the InChIKey of (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
The InChIKey is SFKAGJPKAVKUFA-XNTDXEJSSA-N. The full InChI is InChI=1S/C26H26Cl2N2O5S/c1-4-5-9-35-13-16-7-6-8-18(23(16)34-3)22-14-36-26(29-22)30-24(31)17-11-20(27)19(21(28)12-17)10-15(2)25(32)33/h6-8,10-12,14H,4-5,9,13H2,1-3H3,(H,32,33)(H,29,30,31)/b15-10+.
What are the key properties of (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid?
(E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid has a molecular weight of 549.48 g/mol, XLogP of 7.18, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4-[3-(butoxymethyl)-2-methoxyphenyl]-1,3-thiazol-2-yl]carbamoyl]-2,6-dichlorophenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).