(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid

C22H18BrN3O5S — CID 23560605

IUPAC(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCc1nc(/C=C(/NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Br)C(=O)O)cs1
InChIInChI=1S/C22H18BrN3O5S/c1-12-25-15(11-32-12)9-19(22(30)31)26-21(29)17-6-5-14(8-18(17)23)20(28)24-10-13-3-2-4-16(27)7-13/h2-9,11,27H,10H2,1H3,(H,24,28)(H,26,29)(H,30,31)/b19-9+
InChIKeyCXOUZDYTYXOIGV-DJKKODMXSA-N
MW516.37 g/mol
LogP3.71
Rot. Bonds7

About (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid

(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (PubChem CID 23560605) has the molecular formula C22H18BrN3O5S and a molecular weight of 516.37 g/mol. Its IUPAC name is (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
PubChem CID23560605
Molecular FormulaC22H18BrN3O5S
Molecular Weight516.37 g/mol
Exact Mass515.02
IUPAC Name(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid
SMILESCc1nc(/C=C(/NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Br)C(=O)O)cs1
InChIInChI=1S/C22H18BrN3O5S/c1-12-25-15(11-32-12)9-19(22(30)31)26-21(29)17-6-5-14(8-18(17)23)20(28)24-10-13-3-2-4-16(27)7-13/h2-9,11,27H,10H2,1H3,(H,24,28)(H,26,29)(H,30,31)/b19-9+
InChIKeyCXOUZDYTYXOIGV-DJKKODMXSA-N
XLogP3.71
TPSA128.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 53.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-pyridin-2-ylprop-2-enoic acid
CID 23560608
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-phenylprop-2-enoic acid
CID 70030223
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-naphthalen-1-ylprop-2-enoic acid
CID 59038435
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoate
CID 59038374
2-[[2-chloro-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2,4-dimethyl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 70028328
2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-thiophen-2-yl-1,3-thiazol-5-yl)prop-2-enoic acid
CID 74062759
(Z)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(1-trityl-1,2,4-triazol-3-yl)prop-2-enoic acid
CID 70033848
methyl (Z)-3-(1-benzothiophen-3-yl)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]prop-2-enoate
CID 59038378
(Z)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 23560661
2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]-3-quinolin-3-ylprop-2-enoic acid
CID 70028015
methyl (Z)-3-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-2-[[4-[(3-hydroxyphenyl)methylcarbamoyl]-2-methylbenzoyl]amino]prop-2-enoate
CID 70027299
2-bromo-4-N-[(3-hydroxyphenyl)methyl]-1-N-(3-quinolin-2-ylprop-1-en-2-yl)benzene-1,4-dicarboxamide
CID 141037805

Frequently Asked Questions

What is the IUPAC name of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid (CID 23560605) is (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is Cc1nc(/C=C(/NC(=O)c2ccc(C(=O)NCc3cccc(O)c3)cc2Br)C(=O)O)cs1.
What is the InChIKey of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
The InChIKey is CXOUZDYTYXOIGV-DJKKODMXSA-N. The full InChI is InChI=1S/C22H18BrN3O5S/c1-12-25-15(11-32-12)9-19(22(30)31)26-21(29)17-6-5-14(8-18(17)23)20(28)24-10-13-3-2-4-16(27)7-13/h2-9,11,27H,10H2,1H3,(H,24,28)(H,26,29)(H,30,31)/b19-9+.
What are the key properties of (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid?
(E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid has a molecular weight of 516.37 g/mol, XLogP of 3.71, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[[2-bromo-4-[(3-hydroxyphenyl)methylcarbamoyl]benzoyl]amino]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 23560605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).