2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid

C20H14N2O3S2 — CID 2811898

IUPAC2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
SMILESCc1csc(NC(=O)c2ccccc2C(=O)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H14N2O3S2/c1-11-10-26-18(16(11)19-21-14-8-4-5-9-15(14)27-19)22-17(23)12-6-2-3-7-13(12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyAHRQAUPUDQWMOE-UHFFFAOYSA-N
MW394.48 g/mol
LogP5.28
Rot. Bonds4

About 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid

2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid (PubChem CID 2811898) has the molecular formula C20H14N2O3S2 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
PubChem CID2811898
Molecular FormulaC20H14N2O3S2
Molecular Weight394.48 g/mol
Exact Mass394.04
IUPAC Name2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid
SMILESCc1csc(NC(=O)c2ccccc2C(=O)O)c1-c1nc2ccccc2s1
InChIInChI=1S/C20H14N2O3S2/c1-11-10-26-18(16(11)19-21-14-8-4-5-9-15(14)27-19)22-17(23)12-6-2-3-7-13(12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25)
InChIKeyAHRQAUPUDQWMOE-UHFFFAOYSA-N
XLogP5.28
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.48
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid (CID 2811898) is 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid is Cc1csc(NC(=O)c2ccccc2C(=O)O)c1-c1nc2ccccc2s1.
What is the InChIKey of 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid?
The InChIKey is AHRQAUPUDQWMOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O3S2/c1-11-10-26-18(16(11)19-21-14-8-4-5-9-15(14)27-19)22-17(23)12-6-2-3-7-13(12)20(24)25/h2-10H,1H3,(H,22,23)(H,24,25).
What are the key properties of 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid?
2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid has a molecular weight of 394.48 g/mol, XLogP of 5.28, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 2811898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).