(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid

C14H11Br2NO3S — CID 107739226

IUPAC(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1csc(COc2c(Br)cc(/C=C/C(=O)O)cc2Br)n1
InChIInChI=1S/C14H11Br2NO3S/c1-8-7-21-12(17-8)6-20-14-10(15)4-9(5-11(14)16)2-3-13(18)19/h2-5,7H,6H2,1H3,(H,18,19)/b3-2+
InChIKeyQEVTTXSEOTWPNW-NSCUHMNNSA-N
MW433.12 g/mol
LogP4.65
Rot. Bonds5

About (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid

(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 107739226) has the molecular formula C14H11Br2NO3S and a molecular weight of 433.12 g/mol. Its IUPAC name is (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID107739226
Molecular FormulaC14H11Br2NO3S
Molecular Weight433.12 g/mol
Exact Mass430.88
IUPAC Name(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1csc(COc2c(Br)cc(/C=C/C(=O)O)cc2Br)n1
InChIInChI=1S/C14H11Br2NO3S/c1-8-7-21-12(17-8)6-20-14-10(15)4-9(5-11(14)16)2-3-13(18)19/h2-5,7H,6H2,1H3,(H,18,19)/b3-2+
InChIKeyQEVTTXSEOTWPNW-NSCUHMNNSA-N
XLogP4.65
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.12
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-[5-bromo-3-methyl-2-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid
CID 115962480
(E)-3-[3,5-dibromo-4-(2-methylpropoxy)phenyl]prop-2-enoic acid
CID 107739252
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
(E)-3-[3,5-dibromo-4-[2-(methylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 107739337
(E)-3-[3,5-dibromo-4-(2-thiophen-3-ylethoxy)phenyl]prop-2-enoic acid
CID 107739217
3-(3-bromo-4-ethoxy-5-methoxyphenyl)prop-2-enoic acid
CID 705633
(E)-3-[3,5-dibromo-4-(2-methoxypropoxy)phenyl]prop-2-enoic acid
CID 107739221
(E)-3-[3-bromo-4-[(2,6-dichlorophenyl)methoxy]-5-methoxyphenyl]prop-2-enoic acid
CID 134612729
(E)-3-[3-bromo-4-[(4-bromophenyl)methoxy]-5-chlorophenyl]prop-2-enoic acid
CID 91686076
ethyl (E)-3-[3,5-dibromo-4-[(3,5,6-trimethylpyrazin-2-yl)methoxy]phenyl]prop-2-enoate
CID 56930066
(E)-3-[3,5-dibromo-4-(2-butoxyethoxy)phenyl]prop-2-enoic acid
CID 107739339
3-[4-[(3-bromothiophen-2-yl)methoxy]-3,5-difluorophenyl]prop-2-enoic acid
CID 79881581

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid (CID 107739226) is (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid is Cc1csc(COc2c(Br)cc(/C=C/C(=O)O)cc2Br)n1.
What is the InChIKey of (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is QEVTTXSEOTWPNW-NSCUHMNNSA-N. The full InChI is InChI=1S/C14H11Br2NO3S/c1-8-7-21-12(17-8)6-20-14-10(15)4-9(5-11(14)16)2-3-13(18)19/h2-5,7H,6H2,1H3,(H,18,19)/b3-2+.
What are the key properties of (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid?
(E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 433.12 g/mol, XLogP of 4.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3,5-dibromo-4-[(4-methyl-1,3-thiazol-2-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 107739226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).