3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

C20H18ClN3O2S — CID 141376612

IUPAC3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(N3CCNCC3)ccc2CC1c1nc2cccc(Cl)c2s1
InChIInChI=1S/C20H18ClN3O2S/c21-15-2-1-3-16-18(15)27-19(23-16)14-10-12-4-5-13(11-17(12)26-20(14)25)24-8-6-22-7-9-24/h1-5,11,14,22H,6-10H2
InChIKeyIGXRCLXMEQNKSP-UHFFFAOYSA-N
MW399.90 g/mol
LogP3.60
Rot. Bonds2

About 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (PubChem CID 141376612) has the molecular formula C20H18ClN3O2S and a molecular weight of 399.90 g/mol. Its IUPAC name is 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
PubChem CID141376612
Molecular FormulaC20H18ClN3O2S
Molecular Weight399.90 g/mol
Exact Mass399.08
IUPAC Name3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESO=C1Oc2cc(N3CCNCC3)ccc2CC1c1nc2cccc(Cl)c2s1
InChIInChI=1S/C20H18ClN3O2S/c21-15-2-1-3-16-18(15)27-19(23-16)14-10-12-4-5-13(11-17(12)26-20(14)25)24-8-6-22-7-9-24/h1-5,11,14,22H,6-10H2
InChIKeyIGXRCLXMEQNKSP-UHFFFAOYSA-N
XLogP3.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-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)-6-fluoro-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376638
3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
CID 141376481
3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376524
3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376463
7-(1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-yl-3,4-dihydrochromen-2-one
CID 141376538
3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376630
3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376420
7-chloro-2-(3-methylpyrrolidin-2-yl)-1,3-benzothiazole
CID 102780700
3-(7-chloro-1,3-benzothiazol-2-yl)cyclopentane-1-carboxylic acid
CID 103551581
7-chloro-2-(3-methylpiperidin-2-yl)-1,3-benzothiazole
CID 107070550
3-chloro-2-piperazin-1-yl-6-piperidin-1-ylquinoline
CID 166485216
5-(2-chloro-4-piperazin-1-ylphenyl)imidazolidine-2,4-dione
CID 70596470

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (CID 141376612) is 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is O=C1Oc2cc(N3CCNCC3)ccc2CC1c1nc2cccc(Cl)c2s1.
What is the InChIKey of 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The InChIKey is IGXRCLXMEQNKSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3O2S/c21-15-2-1-3-16-18(15)27-19(23-16)14-10-12-4-5-13(11-17(12)26-20(14)25)24-8-6-22-7-9-24/h1-5,11,14,22H,6-10H2.
What are the key properties of 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one has a molecular weight of 399.90 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).