3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid

C16H13NO3S — CID 4198663

IUPAC3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
SMILESCc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)o1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-12(20-10)8-11(9-15(18)19)16-17-13-4-2-3-5-14(13)21-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyCWKXKZKDTUDCGW-UHFFFAOYSA-N
MW299.35 g/mol
LogP4.21
Rot. Bonds4

About 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid

3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid (PubChem CID 4198663) has the molecular formula C16H13NO3S and a molecular weight of 299.35 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
PubChem CID4198663
Molecular FormulaC16H13NO3S
Molecular Weight299.35 g/mol
Exact Mass299.06
IUPAC Name3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid
SMILESCc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)o1
InChIInChI=1S/C16H13NO3S/c1-10-6-7-12(20-10)8-11(9-15(18)19)16-17-13-4-2-3-5-14(13)21-16/h2-8H,9H2,1H3,(H,18,19)
InChIKeyCWKXKZKDTUDCGW-UHFFFAOYSA-N
XLogP4.21
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoic acid
CID 4065751
3-(1,3-benzothiazol-2-yl)-4-[5-(4-nitrophenyl)furan-2-yl]but-3-enoic acid
CID 4968923
(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
4-(4-acetamidophenyl)-3-(1,3-benzothiazol-2-yl)but-3-enoic acid
CID 4788989
3-(1,3-benzothiazol-2-yl)-4-(2-propan-2-ylpyrazol-3-yl)but-3-enoic acid
CID 127265867
(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
(Z)-3-(1,3-benzothiazol-2-yl)-4-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)but-3-enoic acid
CID 51120147
(E)-3-(1,3-benzothiazol-2-yl)-4-(2-nitrophenyl)but-3-enoic acid
CID 6179830
(E)-3-(1,3-benzothiazol-2-yl)-4-[5-(4-fluorophenyl)furan-2-yl]but-3-enoate
CID 7858207
(Z)-3-(1,3-benzothiazol-2-yl)-4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)but-3-enoic acid
CID 44601517

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid (CID 4198663) is 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid is Cc1ccc(C=C(CC(=O)O)c2nc3ccccc3s2)o1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid?
The InChIKey is CWKXKZKDTUDCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3S/c1-10-6-7-12(20-10)8-11(9-15(18)19)16-17-13-4-2-3-5-14(13)21-16/h2-8H,9H2,1H3,(H,18,19).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid?
3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid has a molecular weight of 299.35 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-4-(5-methylfuran-2-yl)but-3-enoic acid is sourced from PubChem (CID 4198663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).