3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one

C24H18N2O2S — CID 137366846

IUPAC3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
SMILESO=c1oc2cc3cc(N4CCCC4)ccc3cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C24H18N2O2S/c27-24-19(23-25-20-5-1-2-6-22(20)29-23)13-17-11-15-7-8-18(26-9-3-4-10-26)12-16(15)14-21(17)28-24/h1-2,5-8,11-14H,3-4,9-10H2
InChIKeyOXQYQFHQBIRFET-UHFFFAOYSA-N
MW398.49 g/mol
LogP5.82
Rot. Bonds2

About 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one

3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one (PubChem CID 137366846) has the molecular formula C24H18N2O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
PubChem CID137366846
Molecular FormulaC24H18N2O2S
Molecular Weight398.49 g/mol
Exact Mass398.11
IUPAC Name3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one
SMILESO=c1oc2cc3cc(N4CCCC4)ccc3cc2cc1-c1nc2ccccc2s1
InChIInChI=1S/C24H18N2O2S/c27-24-19(23-25-20-5-1-2-6-22(20)29-23)13-17-11-15-7-8-18(26-9-3-4-10-26)12-16(15)14-21(17)28-24/h1-2,5-8,11-14H,3-4,9-10H2
InChIKeyOXQYQFHQBIRFET-UHFFFAOYSA-N
XLogP5.82
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.49
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1,3-benzothiazol-2-yl)-7-piperazin-1-ylchromen-2-one
CID 71621990
3-(1,3-benzothiazol-2-yl)-6-bromochromen-2-one
CID 1119428
3-(1,3-benzothiazol-2-yl)-7-hydroxy-8-(piperidin-1-ylmethyl)chromen-2-one
CID 135399387
3-(1,3-benzothiazol-2-yl)-7-(4-methyl-5-phenyltriazol-2-yl)chromen-2-one
CID 88742087
3-(1,3-benzothiazol-2-yl)-7-piperidin-4-yloxychromen-2-one
CID 71622682
2-[7-(azetidin-1-yl)-2-oxochromen-3-yl]-4-methyl-1,3-thiazole-5-carboxylic acid
CID 162687736
3-(1,3-benzothiazol-2-yl)-7-[4-(2-chloroethyl)piperazin-1-yl]pyrano[2,3-b]pyridin-2-one
CID 71730895
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] butanoate
CID 1402242
3-(1,3-benzothiazol-2-yl)-6,8-dibromochromen-2-one
CID 3608615
[3-(1,3-benzothiazol-2-yl)-2-oxochromen-7-yl] 3-phenylprop-2-enoate
CID 3701094
3-(1,3-benzothiazol-2-yl)-7-(pentylamino)chromen-2-one
CID 162774158
2-(1,3-benzothiazol-2-yl)-6-hydroxybenzo[f]chromen-3-one
CID 136738571

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one (CID 137366846) is 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one is O=c1oc2cc3cc(N4CCCC4)ccc3cc2cc1-c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one?
The InChIKey is OXQYQFHQBIRFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N2O2S/c27-24-19(23-25-20-5-1-2-6-22(20)29-23)13-17-11-15-7-8-18(26-9-3-4-10-26)12-16(15)14-21(17)28-24/h1-2,5-8,11-14H,3-4,9-10H2.
What are the key properties of 3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one?
3-(1,3-benzothiazol-2-yl)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one has a molecular weight of 398.49 g/mol, XLogP of 5.82, 2 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)-8-pyrrolidin-1-ylbenzo[g]chromen-2-one is sourced from PubChem (CID 137366846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).