(E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

C24H25ClN2O5S2 — CID 10142775

IUPAC(E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(C(C)C)S(=O)(=O)c2nccs2)c(OCc2ccc(/C=C/C(=O)O)cc2C)cc1Cl
InChIInChI=1S/C24H25ClN2O5S2/c1-15(2)27(34(30,31)24-26-9-10-33-24)21-12-17(4)20(25)13-22(21)32-14-19-7-5-18(11-16(19)3)6-8-23(28)29/h5-13,15H,14H2,1-4H3,(H,28,29)/b8-6+
InChIKeyFHMAURWDMHCULO-SOFGYWHQSA-N
MW521.06 g/mol
LogP5.69
Rot. Bonds9

About (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 10142775) has the molecular formula C24H25ClN2O5S2 and a molecular weight of 521.06 g/mol. Its IUPAC name is (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
PubChem CID10142775
Molecular FormulaC24H25ClN2O5S2
Molecular Weight521.06 g/mol
Exact Mass520.09
IUPAC Name(E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1cc(N(C(C)C)S(=O)(=O)c2nccs2)c(OCc2ccc(/C=C/C(=O)O)cc2C)cc1Cl
InChIInChI=1S/C24H25ClN2O5S2/c1-15(2)27(34(30,31)24-26-9-10-33-24)21-12-17(4)20(25)13-22(21)32-14-19-7-5-18(11-16(19)3)6-8-23(28)29/h5-13,15H,14H2,1-4H3,(H,28,29)/b8-6+
InChIKeyFHMAURWDMHCULO-SOFGYWHQSA-N
XLogP5.69
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.06
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid with MolForge

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Related Compounds

(E)-3-[4-[[4-chloro-5-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
CID 10143255
4-[[4,5-dimethyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]benzoic acid
CID 23106348
(E)-3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
CID 10119969
3-[4-[[5-chloro-4-methyl-2-[(5-methylfuran-2-yl)sulfonyl-(2-methylpropyl)amino]phenoxy]methyl]-3-methoxyphenyl]prop-2-enoic acid
CID 66623081
(E)-3-[4-[[2-[2-methylpropyl(1,3-thiazol-2-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 10230612
potassium;hydride;(E)-3-[4-[[6-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]-2,3-dihydro-1H-inden-5-yl]oxymethyl]phenyl]prop-2-enoic acid
CID 173001297
(E)-3-(4-chloro-3-methylphenyl)prop-2-enoic acid
CID 21190486
3-[3-[[2-[benzenesulfonyl(propan-2-yl)amino]-5-methylphenoxy]methyl]phenyl]prop-2-enoic acid
CID 141001980
3-[3-chloro-4-[[2-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]-5-(trifluoromethyl)phenoxy]methyl]phenyl]prop-2-enoic acid
CID 66622802
N-[4-chloro-5-methyl-2-[[2-methyl-4-(2H-tetrazol-5-yl)phenyl]methoxy]phenyl]-4-methyl-N-(2-methylpropyl)-1,3-thiazole-2-sulfonamide
CID 23106367
(E)-3-[4-[[4,5-dimethyl-2-[(5-methylfuran-2-yl)sulfinyl-propan-2-ylamino]phenoxy]methyl]phenyl]prop-2-enoic acid
CID 148697182
3-[3-methyl-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]prop-2-enoic acid
CID 76936139

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (CID 10142775) is (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is Cc1cc(N(C(C)C)S(=O)(=O)c2nccs2)c(OCc2ccc(/C=C/C(=O)O)cc2C)cc1Cl.
What is the InChIKey of (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is FHMAURWDMHCULO-SOFGYWHQSA-N. The full InChI is InChI=1S/C24H25ClN2O5S2/c1-15(2)27(34(30,31)24-26-9-10-33-24)21-12-17(4)20(25)13-22(21)32-14-19-7-5-18(11-16(19)3)6-8-23(28)29/h5-13,15H,14H2,1-4H3,(H,28,29)/b8-6+.
What are the key properties of (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 521.06 g/mol, XLogP of 5.69, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[5-chloro-4-methyl-2-[propan-2-yl(1,3-thiazol-2-ylsulfonyl)amino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 10142775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).