5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid

C16H16N2O3S2 — CID 136551353

IUPAC5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid
SMILESCNC(=O)C1CCCc2sc(C=Cc3cc(C(=O)O)cs3)nc21
InChIInChI=1S/C16H16N2O3S2/c1-17-15(19)11-3-2-4-12-14(11)18-13(23-12)6-5-10-7-9(8-22-10)16(20)21/h5-8,11H,2-4H2,1H3,(H,17,19)(H,20,21)
InChIKeyMAJJFGWNDUNHIV-UHFFFAOYSA-N
MW348.45 g/mol
LogP3.24
Rot. Bonds4

About 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid

5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid (PubChem CID 136551353) has the molecular formula C16H16N2O3S2 and a molecular weight of 348.45 g/mol. Its IUPAC name is 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid
PubChem CID136551353
Molecular FormulaC16H16N2O3S2
Molecular Weight348.45 g/mol
Exact Mass348.06
IUPAC Name5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid
SMILESCNC(=O)C1CCCc2sc(C=Cc3cc(C(=O)O)cs3)nc21
InChIInChI=1S/C16H16N2O3S2/c1-17-15(19)11-3-2-4-12-14(11)18-13(23-12)6-5-10-7-9(8-22-10)16(20)21/h5-8,11H,2-4H2,1H3,(H,17,19)(H,20,21)
InChIKeyMAJJFGWNDUNHIV-UHFFFAOYSA-N
XLogP3.24
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid?
The IUPAC name of 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid (CID 136551353) is 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid.
What is the SMILES notation for 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid?
The canonical SMILES for 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid is CNC(=O)C1CCCc2sc(C=Cc3cc(C(=O)O)cs3)nc21.
What is the InChIKey of 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid?
The InChIKey is MAJJFGWNDUNHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O3S2/c1-17-15(19)11-3-2-4-12-14(11)18-13(23-12)6-5-10-7-9(8-22-10)16(20)21/h5-8,11H,2-4H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid?
5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid has a molecular weight of 348.45 g/mol, XLogP of 3.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(methylcarbamoyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]ethenyl]thiophene-3-carboxylic acid is sourced from PubChem (CID 136551353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).