3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one

C40H30N2O2S — CID 20606698

IUPAC3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one
SMILESCCN(CC)c1cc2oc(=O)c(-c3nc4ccccc4s3)cc2cc1-c1ccc(-c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C40H30N2O2S/c1-3-42(4-2)36-24-37-26(23-34(40(43)44-37)39-41-35-18-9-10-19-38(35)45-39)22-33(36)32-21-20-31(29-15-7-8-16-30(29)32)28-17-11-13-25-12-5-6-14-27(25)28/h5-24H,3-4H2,1-2H3
InChIKeyILMFOLIUXIXGPN-UHFFFAOYSA-N
MW602.76 g/mol
LogP10.56
Rot. Bonds6

About 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one

3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one (PubChem CID 20606698) has the molecular formula C40H30N2O2S and a molecular weight of 602.76 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one
PubChem CID20606698
Molecular FormulaC40H30N2O2S
Molecular Weight602.76 g/mol
Exact Mass602.20
IUPAC Name3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one
SMILESCCN(CC)c1cc2oc(=O)c(-c3nc4ccccc4s3)cc2cc1-c1ccc(-c2cccc3ccccc23)c2ccccc12
InChIInChI=1S/C40H30N2O2S/c1-3-42(4-2)36-24-37-26(23-34(40(43)44-37)39-41-35-18-9-10-19-38(35)45-39)22-33(36)32-21-20-31(29-15-7-8-16-30(29)32)28-17-11-13-25-12-5-6-14-27(25)28/h5-24H,3-4H2,1-2H3
InChIKeyILMFOLIUXIXGPN-UHFFFAOYSA-N
XLogP10.56
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 510.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one (CID 20606698) is 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one is CCN(CC)c1cc2oc(=O)c(-c3nc4ccccc4s3)cc2cc1-c1ccc(-c2cccc3ccccc23)c2ccccc12.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one?
The InChIKey is ILMFOLIUXIXGPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N2O2S/c1-3-42(4-2)36-24-37-26(23-34(40(43)44-37)39-41-35-18-9-10-19-38(35)45-39)22-33(36)32-21-20-31(29-15-7-8-16-30(29)32)28-17-11-13-25-12-5-6-14-27(25)28/h5-24H,3-4H2,1-2H3.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one?
3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one has a molecular weight of 602.76 g/mol, XLogP of 10.56, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-7-(diethylamino)-6-(4-naphthalen-1-ylnaphthalen-1-yl)chromen-2-one is sourced from PubChem (CID 20606698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).