(E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

C26H30N2O5S2 — CID 23106352

IUPAC(E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1csc(S(=O)(=O)N(c2cc(C)c(C)cc2OCc2ccc(/C=C/C(=O)O)cc2C)C(C)C)n1
InChIInChI=1S/C26H30N2O5S2/c1-16(2)28(35(31,32)26-27-20(6)15-34-26)23-12-17(3)18(4)13-24(23)33-14-22-9-7-21(11-19(22)5)8-10-25(29)30/h7-13,15-16H,14H2,1-6H3,(H,29,30)/b10-8+
InChIKeyCRDOOCRFBRWZKI-CSKARUKUSA-N
MW514.67 g/mol
LogP5.66
Rot. Bonds9

About (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid

(E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (PubChem CID 23106352) has the molecular formula C26H30N2O5S2 and a molecular weight of 514.67 g/mol. Its IUPAC name is (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
PubChem CID23106352
Molecular FormulaC26H30N2O5S2
Molecular Weight514.67 g/mol
Exact Mass514.16
IUPAC Name(E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid
SMILESCc1csc(S(=O)(=O)N(c2cc(C)c(C)cc2OCc2ccc(/C=C/C(=O)O)cc2C)C(C)C)n1
InChIInChI=1S/C26H30N2O5S2/c1-16(2)28(35(31,32)26-27-20(6)15-34-26)23-12-17(3)18(4)13-24(23)33-14-22-9-7-21(11-19(22)5)8-10-25(29)30/h7-13,15-16H,14H2,1-6H3,(H,29,30)/b10-8+
InChIKeyCRDOOCRFBRWZKI-CSKARUKUSA-N
XLogP5.66
TPSA96.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.67
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid (CID 23106352) is (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is Cc1csc(S(=O)(=O)N(c2cc(C)c(C)cc2OCc2ccc(/C=C/C(=O)O)cc2C)C(C)C)n1.
What is the InChIKey of (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
The InChIKey is CRDOOCRFBRWZKI-CSKARUKUSA-N. The full InChI is InChI=1S/C26H30N2O5S2/c1-16(2)28(35(31,32)26-27-20(6)15-34-26)23-12-17(3)18(4)13-24(23)33-14-22-9-7-21(11-19(22)5)8-10-25(29)30/h7-13,15-16H,14H2,1-6H3,(H,29,30)/b10-8+.
What are the key properties of (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid?
(E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid has a molecular weight of 514.67 g/mol, XLogP of 5.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[4,5-dimethyl-2-[(4-methyl-1,3-thiazol-2-yl)sulfonyl-propan-2-ylamino]phenoxy]methyl]-3-methylphenyl]prop-2-enoic acid is sourced from PubChem (CID 23106352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).