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

C17H11Br2NO3S — CID 135691156

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H11Br2NO3S/c18-11-6-9(7-12(19)16(11)23)5-10(8-15(21)22)17-20-13-3-1-2-4-14(13)24-17/h1-7,23H,8H2,(H,21,22)/b10-5+
InChIKeyIWZWPIWHPZFXFR-BJMVGYQFSA-N
MW469.15 g/mol
LogP5.54
Rot. Bonds4

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

(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid (PubChem CID 135691156) has the molecular formula C17H11Br2NO3S and a molecular weight of 469.15 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
PubChem CID135691156
Molecular FormulaC17H11Br2NO3S
Molecular Weight469.15 g/mol
Exact Mass466.88
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1
InChIInChI=1S/C17H11Br2NO3S/c18-11-6-9(7-12(19)16(11)23)5-10(8-15(21)22)17-20-13-3-1-2-4-14(13)24-17/h1-7,23H,8H2,(H,21,22)/b10-5+
InChIKeyIWZWPIWHPZFXFR-BJMVGYQFSA-N
XLogP5.54
TPSA70.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.15
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-ethoxy-5-methoxyphenyl)but-3-enoic acid
CID 4812891
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
4-(1,3-benzothiazol-2-yl)-5-(3-bromo-5-ethoxy-4-hydroxyphenyl)pent-4-enoic acid
CID 4035226
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
3-(1,3-benzothiazol-2-yl)-4-(3-chloro-5-ethoxy-4-hydroxyphenyl)but-3-enoic acid
CID 4820166
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dimethoxyphenyl)but-3-enoate
CID 7515766
2-(1,3-benzothiazol-2-yl)-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enenitrile
CID 2789974
(E)-3-(1,3-benzothiazol-2-yl)-4-[3-(4-chlorophenoxy)phenyl]but-3-enoic acid
CID 6518634

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid (CID 135691156) is (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid is O=C(O)C/C(=C\c1cc(Br)c(O)c(Br)c1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid?
The InChIKey is IWZWPIWHPZFXFR-BJMVGYQFSA-N. The full InChI is InChI=1S/C17H11Br2NO3S/c18-11-6-9(7-12(19)16(11)23)5-10(8-15(21)22)17-20-13-3-1-2-4-14(13)24-17/h1-7,23H,8H2,(H,21,22)/b10-5+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid has a molecular weight of 469.15 g/mol, XLogP of 5.54, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(3,5-dibromo-4-hydroxyphenyl)but-3-enoic acid is sourced from PubChem (CID 135691156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).