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

C17H17BrN2O4S — CID 102535213

IUPAC2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C17H17BrN2O4S/c1-2-7-24-14-5-4-12(18)8-11(14)3-6-15(21)20-17-19-13(10-25-17)9-16(22)23/h3-6,8,10H,2,7,9H2,1H3,(H,22,23)(H,19,20,21)/b6-3+
InChIKeyYXWIFANQKDUMDE-ZZXKWVIFSA-N
MW425.30 g/mol
LogP3.97
Rot. Bonds8

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

2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 102535213) has the molecular formula C17H17BrN2O4S and a molecular weight of 425.30 g/mol. Its IUPAC name is 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
PubChem CID102535213
Molecular FormulaC17H17BrN2O4S
Molecular Weight425.30 g/mol
Exact Mass424.01
IUPAC Name2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
SMILESCCCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc(CC(=O)O)cs1
InChIInChI=1S/C17H17BrN2O4S/c1-2-7-24-14-5-4-12(18)8-11(14)3-6-15(21)20-17-19-13(10-25-17)9-16(22)23/h3-6,8,10H,2,7,9H2,1H3,(H,22,23)(H,19,20,21)/b6-3+
InChIKeyYXWIFANQKDUMDE-ZZXKWVIFSA-N
XLogP3.97
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.30
LogP ≤ 53.97
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-[(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
2-[2-[[(E)-3-[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 102535232
2-[3-(5-bromo-2-propoxyphenyl)prop-2-enoylamino]acetic acid
CID 131846401
(E)-3-(5-bromo-2-methoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 17341095
ethyl 2-[2-[3-(2,5-dimethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 1083515
2-[2-[[(E)-3-(5-bromofuran-2-yl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43242170
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
(E)-3-(5-bromo-2-ethoxyphenyl)-N-(5-ethyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19185287
2-[2-[[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 45387882
ethyl 2-[2-[3-(3,4-diethoxyphenyl)prop-2-enoylamino]-1,3-thiazol-4-yl]acetate
CID 5046142
methyl 2-[2-[[(E)-3-(2-methoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetate
CID 102534641

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The IUPAC name of 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 102535213) is 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid.
What is the SMILES notation for 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The canonical SMILES for 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is CCCOc1ccc(Br)cc1/C=C/C(=O)Nc1nc(CC(=O)O)cs1.
What is the InChIKey of 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
The InChIKey is YXWIFANQKDUMDE-ZZXKWVIFSA-N. The full InChI is InChI=1S/C17H17BrN2O4S/c1-2-7-24-14-5-4-12(18)8-11(14)3-6-15(21)20-17-19-13(10-25-17)9-16(22)23/h3-6,8,10H,2,7,9H2,1H3,(H,22,23)(H,19,20,21)/b6-3+.
What are the key properties of 2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid?
2-[2-[[(E)-3-(5-bromo-2-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 425.30 g/mol, XLogP of 3.97, 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-propoxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 102535213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).