3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one

C22H18ClN3O3S — CID 71622404

IUPAC3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one
SMILESCN1CCN(C(=O)c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H18ClN3O3S/c1-25-7-9-26(10-8-25)21(27)14-6-5-13-11-15(22(28)29-17(13)12-14)20-24-19-16(23)3-2-4-18(19)30-20/h2-6,11-12H,7-10H2,1H3
InChIKeyVYZBILNTXUKWNO-UHFFFAOYSA-N
MW439.92 g/mol
LogP4.11
Rot. Bonds2

About 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one

3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one (PubChem CID 71622404) has the molecular formula C22H18ClN3O3S and a molecular weight of 439.92 g/mol. Its IUPAC name is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one.

Molecular Properties

Compound Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one
PubChem CID71622404
Molecular FormulaC22H18ClN3O3S
Molecular Weight439.92 g/mol
Exact Mass439.08
IUPAC Name3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one
SMILESCN1CCN(C(=O)c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC1
InChIInChI=1S/C22H18ClN3O3S/c1-25-7-9-26(10-8-25)21(27)14-6-5-13-11-15(22(28)29-17(13)12-14)20-24-19-16(23)3-2-4-18(19)30-20/h2-6,11-12H,7-10H2,1H3
InChIKeyVYZBILNTXUKWNO-UHFFFAOYSA-N
XLogP4.11
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.92
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one?
The IUPAC name of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one (CID 71622404) is 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one.
What is the SMILES notation for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one?
The canonical SMILES for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one is CN1CCN(C(=O)c2ccc3cc(-c4nc5c(Cl)cccc5s4)c(=O)oc3c2)CC1.
What is the InChIKey of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one?
The InChIKey is VYZBILNTXUKWNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O3S/c1-25-7-9-26(10-8-25)21(27)14-6-5-13-11-15(22(28)29-17(13)12-14)20-24-19-16(23)3-2-4-18(19)30-20/h2-6,11-12H,7-10H2,1H3.
What are the key properties of 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one?
3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one has a molecular weight of 439.92 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-1,3-benzothiazol-2-yl)-7-(4-methylpiperazine-1-carbonyl)chromen-2-one is sourced from PubChem (CID 71622404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).