(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

C28H29Cl2FN2O4S — CID 23119097

IUPAC(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCCC(CCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F)OC
InChIInChI=1S/C28H29Cl2FN2O4S/c1-4-5-8-19(37-3)11-10-17-7-6-9-20(25(17)31)24-15-38-28(32-24)33-26(34)18-13-22(29)21(23(30)14-18)12-16(2)27(35)36/h6-7,9,12-15,19H,4-5,8,10-11H2,1-3H3,(H,35,36)(H,32,33,34)/b16-12+
InChIKeySQHDCNPZVREHQE-FOWTUZBSSA-N
MW579.52 g/mol
LogP8.13
Rot. Bonds12

About (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid

(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 23119097) has the molecular formula C28H29Cl2FN2O4S and a molecular weight of 579.52 g/mol. Its IUPAC name is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
PubChem CID23119097
Molecular FormulaC28H29Cl2FN2O4S
Molecular Weight579.52 g/mol
Exact Mass578.12
IUPAC Name(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid
SMILESCCCCC(CCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F)OC
InChIInChI=1S/C28H29Cl2FN2O4S/c1-4-5-8-19(37-3)11-10-17-7-6-9-20(25(17)31)24-15-38-28(32-24)33-26(34)18-13-22(29)21(23(30)14-18)12-16(2)27(35)36/h6-7,9,12-15,19H,4-5,8,10-11H2,1-3H3,(H,35,36)(H,32,33,34)/b16-12+
InChIKeySQHDCNPZVREHQE-FOWTUZBSSA-N
XLogP8.13
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.52
LogP ≤ 58.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid with MolForge

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Related Compounds

CID 49843517
CID 49843517
CID 59544877
CID 59544877
CID 59544885
CID 59544885
CID 87471670
CID 87471670
CID 87473338
CID 87473338
CID 43951074
CID 43951074
CID 4184710
CID 4184710
CID 44602781
CID 44602781
CID 7825911
CID 7825911
CID 11599502
CID 11599502
CID 23119046
CID 23119046
CID 23119047
CID 23119047

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid (CID 23119097) is (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is CCCCC(CCc1cccc(-c2csc(NC(=O)c3cc(Cl)c(/C=C(\C)C(=O)O)c(Cl)c3)n2)c1F)OC.
What is the InChIKey of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is SQHDCNPZVREHQE-FOWTUZBSSA-N. The full InChI is InChI=1S/C28H29Cl2FN2O4S/c1-4-5-8-19(37-3)11-10-17-7-6-9-20(25(17)31)24-15-38-28(32-24)33-26(34)18-13-22(29)21(23(30)14-18)12-16(2)27(35)36/h6-7,9,12-15,19H,4-5,8,10-11H2,1-3H3,(H,35,36)(H,32,33,34)/b16-12+.
What are the key properties of (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid?
(E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 579.52 g/mol, XLogP of 8.13, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,6-dichloro-4-[[4-[2-fluoro-3-(3-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 23119097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).