2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C22H18ClFN2O5S — CID 102535139

IUPAC2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(/C=C/C(=O)Nc2nc(CC(=O)O)cs2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H18ClFN2O5S/c1-30-19-9-13(5-7-18(19)31-11-15-16(23)3-2-4-17(15)24)6-8-20(27)26-22-25-14(12-32-22)10-21(28)29/h2-9,12H,10-11H2,1H3,(H,28,29)(H,25,26,27)/b8-6+
InChIKeyKSAOJPDPKNJIBV-SOFGYWHQSA-N
MW476.91 g/mol
LogP4.80
Rot. Bonds9

About 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 102535139) has the molecular formula C22H18ClFN2O5S and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID102535139
Molecular FormulaC22H18ClFN2O5S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCOc1cc(/C=C/C(=O)Nc2nc(CC(=O)O)cs2)ccc1OCc1c(F)cccc1Cl
InChIInChI=1S/C22H18ClFN2O5S/c1-30-19-9-13(5-7-18(19)31-11-15-16(23)3-2-4-17(15)24)6-8-20(27)26-22-25-14(12-32-22)10-21(28)29/h2-9,12H,10-11H2,1H3,(H,28,29)(H,25,26,27)/b8-6+
InChIKeyKSAOJPDPKNJIBV-SOFGYWHQSA-N
XLogP4.80
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4518402
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5211399
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-[4-(4-nitrophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4189473
[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]thiourea
CID 102535138
(E)-N-[5-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 44957906
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
3-[3-[(2-chloro-6-fluorophenyl)methoxy]-4-methoxyphenyl]prop-2-enoic acid
CID 20984780
2-[2-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-1,3-thiazol-4-yl]acetic acid
CID 4874786
3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 4132324
N-(3-chloro-4-methylphenyl)-3-[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]prop-2-enamide
CID 4189478
3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 4586073
2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535232

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 102535139) is 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is COc1cc(/C=C/C(=O)Nc2nc(CC(=O)O)cs2)ccc1OCc1c(F)cccc1Cl.
What is the InChIKey of 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is KSAOJPDPKNJIBV-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H18ClFN2O5S/c1-30-19-9-13(5-7-18(19)31-11-15-16(23)3-2-4-17(15)24)6-8-20(27)26-22-25-14(12-32-22)10-21(28)29/h2-9,12H,10-11H2,1H3,(H,28,29)(H,25,26,27)/b8-6+.
What are the key properties of 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 476.91 g/mol, XLogP of 4.80, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 102535139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).