(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid

C18H13Br2NO3S — CID 135676403

IUPAC(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C18H13Br2NO3S/c19-12-8-10(9-13(20)17(12)24)7-11(5-6-16(22)23)18-21-14-3-1-2-4-15(14)25-18/h1-4,7-9,24H,5-6H2,(H,22,23)/b11-7+
InChIKeyXYFPYWQWWFNJBV-YRNVUSSQSA-N
MW483.18 g/mol
LogP5.93
Rot. Bonds5

About (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid

(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid (PubChem CID 135676403) has the molecular formula C18H13Br2NO3S and a molecular weight of 483.18 g/mol. Its IUPAC name is (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid.

Molecular Properties

Compound Name(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
PubChem CID135676403
Molecular FormulaC18H13Br2NO3S
Molecular Weight483.18 g/mol
Exact Mass480.90
IUPAC Name(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
SMILESO=C(O)CC/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C18H13Br2NO3S/c19-12-8-10(9-13(20)17(12)24)7-11(5-6-16(22)23)18-21-14-3-1-2-4-15(14)25-18/h1-4,7-9,24H,5-6H2,(H,22,23)/b11-7+
InChIKeyXYFPYWQWWFNJBV-YRNVUSSQSA-N
XLogP5.93
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.18
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
CID 135691156
4-(1,3-benzothiazol-2-yl)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)pent-4-enoic acid
CID 4035226
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
CID 4854820
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
(E)-4-(1,3-benzothiazol-2-yl)-5-(4-hydroxyphenyl)pent-4-enoate
CID 135750834
(E)-4-(1,3-benzothiazol-2-yl)-5-naphthalen-2-ylpent-4-enoate
CID 7970844
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,4-dichlorophenyl)pent-4-enoate
CID 7873543

Frequently Asked Questions

What is the IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid?
The IUPAC name of (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid (CID 135676403) is (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid.
What is the SMILES notation for (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid?
The canonical SMILES for (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid is O=C(O)CC/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid?
The InChIKey is XYFPYWQWWFNJBV-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H13Br2NO3S/c19-12-8-10(9-13(20)17(12)24)7-11(5-6-16(22)23)18-21-14-3-1-2-4-15(14)25-18/h1-4,7-9,24H,5-6H2,(H,22,23)/b11-7+.
What are the key properties of (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid?
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid has a molecular weight of 483.18 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid is sourced from PubChem (CID 135676403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).