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

C19H16N2O3S — CID 4788989

IUPAC4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
SMILESCC(=O)Nc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-12(22)20-15-8-6-13(7-9-15)10-14(11-18(23)24)19-21-16-4-2-3-5-17(16)25-19/h2-10H,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyBVTQBGYIXNILNS-UHFFFAOYSA-N
MW352.42 g/mol
LogP4.27
Rot. Bonds5

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

4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid (PubChem CID 4788989) has the molecular formula C19H16N2O3S and a molecular weight of 352.42 g/mol. Its IUPAC name is 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
PubChem CID4788989
Molecular FormulaC19H16N2O3S
Molecular Weight352.42 g/mol
Exact Mass352.09
IUPAC Name4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
SMILESCC(=O)Nc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1
InChIInChI=1S/C19H16N2O3S/c1-12(22)20-15-8-6-13(7-9-15)10-14(11-18(23)24)19-21-16-4-2-3-5-17(16)25-19/h2-10H,11H2,1H3,(H,20,22)(H,23,24)
InChIKeyBVTQBGYIXNILNS-UHFFFAOYSA-N
XLogP4.27
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 54.27
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
(E)-3-(1,3-benzothiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)but-3-enoic acid
CID 6214084
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-chloro-3-nitrophenyl)but-3-enoic acid
CID 8862754
N-[4-(1,3-benzothiazole-2-carbonyl)phenyl]acetamide
CID 22887490
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-bromophenyl)but-3-enoic acid
CID 6187930
3-(1,3-benzothiazol-2-yl)-4-(2-methoxyphenyl)but-3-enoic acid
CID 3528888
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
CID 4198663
3-(1,3-benzothiazol-2-yl)-4-(4-methoxy-3-propoxyphenyl)but-3-enoic acid
CID 4822645
(E)-3-(1,3-benzothiazol-2-yl)-4-(4-methoxycarbonylphenyl)but-3-enoate
CID 7810356
3-(1,3-benzothiazol-2-yl)-4-(3-bromo-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 4654751
(E)-3-(1,3-benzothiazol-2-yl)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)but-3-enoic acid
CID 135680358
3-(1,3-benzothiazol-2-yl)-4-(4-nitrophenyl)but-3-enoate
CID 7062478

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid?
The IUPAC name of 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid (CID 4788989) is 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid.
What is the SMILES notation for 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid?
The canonical SMILES for 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid is CC(=O)Nc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)cc1.
What is the InChIKey of 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid?
The InChIKey is BVTQBGYIXNILNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O3S/c1-12(22)20-15-8-6-13(7-9-15)10-14(11-18(23)24)19-21-16-4-2-3-5-17(16)25-19/h2-10H,11H2,1H3,(H,20,22)(H,23,24).
What are the key properties of 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid?
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid has a molecular weight of 352.42 g/mol, XLogP of 4.27, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid is sourced from PubChem (CID 4788989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).