4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid

C16H12BrNO2S2 — CID 4854820

IUPAC4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
SMILESO=C(O)CCC(=Cc1ccc(Br)s1)c1nc2ccccc2s1
InChIInChI=1S/C16H12BrNO2S2/c17-14-7-6-11(21-14)9-10(5-8-15(19)20)16-18-12-3-1-2-4-13(12)22-16/h1-4,6-7,9H,5,8H2,(H,19,20)
InChIKeyLWGBXWBNSBCKLF-UHFFFAOYSA-N
MW394.32 g/mol
LogP5.53
Rot. Bonds5

About 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid

4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid (PubChem CID 4854820) has the molecular formula C16H12BrNO2S2 and a molecular weight of 394.32 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
PubChem CID4854820
Molecular FormulaC16H12BrNO2S2
Molecular Weight394.32 g/mol
Exact Mass392.95
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid
SMILESO=C(O)CCC(=Cc1ccc(Br)s1)c1nc2ccccc2s1
InChIInChI=1S/C16H12BrNO2S2/c17-14-7-6-11(21-14)9-10(5-8-15(19)20)16-18-12-3-1-2-4-13(12)22-16/h1-4,6-7,9H,5,8H2,(H,19,20)
InChIKeyLWGBXWBNSBCKLF-UHFFFAOYSA-N
XLogP5.53
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.32
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(E)-4-(1,3-benzothiazol-2-yl)-5-(3,5-dibromo-4-hydroxyphenyl)pent-4-enoic acid
CID 135676403
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,3-dichlorophenyl)pent-4-enoic acid
CID 6533703
(E)-4-(1,3-benzothiazol-2-yl)-5-(thiadiazol-4-yl)pent-4-enoic acid
CID 94061389
4-(1,3-benzothiazol-2-yl)-5-(4-cyanophenyl)pent-4-enoic acid
CID 3974081
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,5-dimethylphenyl)pent-4-enoic acid
CID 6071778
(E)-5-(1,3-benzothiazol-2-yl)-6-(2-chlorophenyl)hex-5-enoic acid
CID 18277446
(E)-4-(1,3-benzothiazol-2-yl)-5-(2,4,5-trimethoxyphenyl)pent-4-enoic acid
CID 6224052
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-(2-bromophenyl)but-3-enoic acid
CID 6187930
(E)-4-(1,3-benzothiazol-2-yl)-5-(5-cyano-1,2-dimethylpyrrol-3-yl)pent-4-enoic acid
CID 6236291
(Z)-4-(1,3-benzothiazol-2-yl)-5-(2-morpholin-4-ylquinolin-3-yl)pent-4-enoic acid
CID 92945399
(Z)-4-(1,3-benzothiazol-2-yl)-5-[3-[(2-chlorobenzoyl)amino]phenyl]pent-4-enoic acid
CID 44601514

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid (CID 4854820) is 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid is O=C(O)CCC(=Cc1ccc(Br)s1)c1nc2ccccc2s1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid?
The InChIKey is LWGBXWBNSBCKLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNO2S2/c17-14-7-6-11(21-14)9-10(5-8-15(19)20)16-18-12-3-1-2-4-13(12)22-16/h1-4,6-7,9H,5,8H2,(H,19,20).
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid?
4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid has a molecular weight of 394.32 g/mol, XLogP of 5.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-(5-bromothiophen-2-yl)pent-4-enoic acid is sourced from PubChem (CID 4854820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).