(E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid

C17H12BrNO2S — CID 6515534

IUPAC(E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12BrNO2S/c18-13-7-5-11(6-8-13)9-12(10-16(20)21)17-19-14-3-1-2-4-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-9+
InChIKeySCBUWGCMZZCINH-FMIVXFBMSA-N
MW374.26 g/mol
LogP5.07
Rot. Bonds4

About (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid

(E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid (PubChem CID 6515534) has the molecular formula C17H12BrNO2S and a molecular weight of 374.26 g/mol. Its IUPAC name is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid.

Molecular Properties

Compound Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid
PubChem CID6515534
Molecular FormulaC17H12BrNO2S
Molecular Weight374.26 g/mol
Exact Mass372.98
IUPAC Name(E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid
SMILESO=C(O)C/C(=C\c1ccc(Br)cc1)c1nc2ccccc2s1
InChIInChI=1S/C17H12BrNO2S/c18-13-7-5-11(6-8-13)9-12(10-16(20)21)17-19-14-3-1-2-4-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-9+
InChIKeySCBUWGCMZZCINH-FMIVXFBMSA-N
XLogP5.07
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.26
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid?
The IUPAC name of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid (CID 6515534) is (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid.
What is the SMILES notation for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid?
The canonical SMILES for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid is O=C(O)C/C(=C\c1ccc(Br)cc1)c1nc2ccccc2s1.
What is the InChIKey of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid?
The InChIKey is SCBUWGCMZZCINH-FMIVXFBMSA-N. The full InChI is InChI=1S/C17H12BrNO2S/c18-13-7-5-11(6-8-13)9-12(10-16(20)21)17-19-14-3-1-2-4-15(14)22-17/h1-9H,10H2,(H,20,21)/b12-9+.
What are the key properties of (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid?
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid has a molecular weight of 374.26 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzothiazol-2-yl)-4-(4-bromophenyl)but-3-enoic acid is sourced from PubChem (CID 6515534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).