2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

C21H16BrClN2O4S — CID 102535232

IUPAC2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2cc(Br)ccc2OCc2ccccc2Cl)n1
InChIInChI=1S/C21H16BrClN2O4S/c22-15-6-7-18(29-11-14-3-1-2-4-17(14)23)13(9-15)5-8-19(26)25-21-24-16(12-30-21)10-20(27)28/h1-9,12H,10-11H2,(H,27,28)(H,24,25,26)/b8-5+
InChIKeyQAXRVOXYCNIZCO-VMPITWQZSA-N
MW507.79 g/mol
LogP5.42
Rot. Bonds8

About 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 102535232) has the molecular formula C21H16BrClN2O4S and a molecular weight of 507.79 g/mol. Its IUPAC name is 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID102535232
Molecular FormulaC21H16BrClN2O4S
Molecular Weight507.79 g/mol
Exact Mass505.97
IUPAC Name2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESO=C(O)Cc1csc(NC(=O)/C=C/c2cc(Br)ccc2OCc2ccccc2Cl)n1
InChIInChI=1S/C21H16BrClN2O4S/c22-15-6-7-18(29-11-14-3-1-2-4-17(14)23)13(9-15)5-8-19(26)25-21-24-16(12-30-21)10-20(27)28/h1-9,12H,10-11H2,(H,27,28)(H,24,25,26)/b8-5+
InChIKeyQAXRVOXYCNIZCO-VMPITWQZSA-N
XLogP5.42
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.79
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535213
2-[2-[[(E)-3-[5-bromo-2-[(4-tert-butylphenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102534897
ethyl 2-[2-[3-(5-bromo-2-ethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1182155
(Z)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 42309429
methyl (E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoate
CID 102535216
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
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
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
2-[2-(4-bromo-2-chloroanilino)-1,3-thiazol-4-yl]acetic acid
CID 80575425
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
3-(5-bromo-2-ethoxyphenyl)-N-(2-chlorophenyl)prop-2-enamide
CID 1182153
ethyl 2-[2-[2-[[5-chloro-2-[(2-chlorophenyl)methoxy]phenyl]methylidene]hydrazinyl]-1,3-thiazol-4-yl]acetate
CID 168623901

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 102535232) is 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is O=C(O)Cc1csc(NC(=O)/C=C/c2cc(Br)ccc2OCc2ccccc2Cl)n1.
What is the InChIKey of 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is QAXRVOXYCNIZCO-VMPITWQZSA-N. The full InChI is InChI=1S/C21H16BrClN2O4S/c22-15-6-7-18(29-11-14-3-1-2-4-17(14)23)13(9-15)5-8-19(26)25-21-24-16(12-30-21)10-20(27)28/h1-9,12H,10-11H2,(H,27,28)(H,24,25,26)/b8-5+.
What are the key properties of 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 507.79 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 102535232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).