(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate

C21H16N2O4S — CID 8611372

IUPAC(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate
SMILESO=C(Oc1ccc2nc(N3CCCC3)sc2c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H16N2O4S/c24-19(15-11-13-5-1-2-6-17(13)27-20(15)25)26-14-7-8-16-18(12-14)28-21(22-16)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyRMVNNWBCZYSGHS-UHFFFAOYSA-N
MW392.44 g/mol
LogP4.22
Rot. Bonds3

About (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate

(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate (PubChem CID 8611372) has the molecular formula C21H16N2O4S and a molecular weight of 392.44 g/mol. Its IUPAC name is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate.

Molecular Properties

Compound Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate
PubChem CID8611372
Molecular FormulaC21H16N2O4S
Molecular Weight392.44 g/mol
Exact Mass392.08
IUPAC Name(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate
SMILESO=C(Oc1ccc2nc(N3CCCC3)sc2c1)c1cc2ccccc2oc1=O
InChIInChI=1S/C21H16N2O4S/c24-19(15-11-13-5-1-2-6-17(13)27-20(15)25)26-14-7-8-16-18(12-14)28-21(22-16)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2
InChIKeyRMVNNWBCZYSGHS-UHFFFAOYSA-N
XLogP4.22
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.44
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate?
The IUPAC name of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate (CID 8611372) is (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate.
What is the SMILES notation for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate?
The canonical SMILES for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate is O=C(Oc1ccc2nc(N3CCCC3)sc2c1)c1cc2ccccc2oc1=O.
What is the InChIKey of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate?
The InChIKey is RMVNNWBCZYSGHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4S/c24-19(15-11-13-5-1-2-6-17(13)27-20(15)25)26-14-7-8-16-18(12-14)28-21(22-16)23-9-3-4-10-23/h1-2,5-8,11-12H,3-4,9-10H2.
What are the key properties of (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate?
(2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate has a molecular weight of 392.44 g/mol, XLogP of 4.22, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-pyrrolidin-1-yl-1,3-benzothiazol-6-yl) 2-oxochromene-3-carboxylate is sourced from PubChem (CID 8611372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).