3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one

C21H18N6O2S — CID 52920655

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one
SMILESCCN(CC)c1ccc2c(-c3nn[nH]n3)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H18N6O2S/c1-3-27(4-2)12-9-10-13-15(11-12)29-21(28)18(17(13)19-23-25-26-24-19)20-22-14-7-5-6-8-16(14)30-20/h5-11H,3-4H2,1-2H3,(H,23,24,25,26)
InChIKeyNRGLYIURWRJMFT-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.10
Rot. Bonds5

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one (PubChem CID 52920655) has the molecular formula C21H18N6O2S and a molecular weight of 418.48 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one
PubChem CID52920655
Molecular FormulaC21H18N6O2S
Molecular Weight418.48 g/mol
Exact Mass418.12
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one
SMILESCCN(CC)c1ccc2c(-c3nn[nH]n3)c(-c3nc4ccccc4s3)c(=O)oc2c1
InChIInChI=1S/C21H18N6O2S/c1-3-27(4-2)12-9-10-13-15(11-12)29-21(28)18(17(13)19-23-25-26-24-19)20-22-14-7-5-6-8-16(14)30-20/h5-11H,3-4H2,1-2H3,(H,23,24,25,26)
InChIKeyNRGLYIURWRJMFT-UHFFFAOYSA-N
XLogP4.10
TPSA100.80 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one (CID 52920655) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one is CCN(CC)c1ccc2c(-c3nn[nH]n3)c(-c3nc4ccccc4s3)c(=O)oc2c1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one?
The InChIKey is NRGLYIURWRJMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O2S/c1-3-27(4-2)12-9-10-13-15(11-12)29-21(28)18(17(13)19-23-25-26-24-19)20-22-14-7-5-6-8-16(14)30-20/h5-11H,3-4H2,1-2H3,(H,23,24,25,26).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one has a molecular weight of 418.48 g/mol, XLogP of 4.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-4-(2H-tetrazol-5-yl)chromen-2-one is sourced from PubChem (CID 52920655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).