3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

C21H17N3O3S — CID 4054517

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H17N3O3S/c25-19(15-13-14-5-1-3-7-17(14)27-20(15)26)23-9-11-24(12-10-23)21-22-16-6-2-4-8-18(16)28-21/h1-8,13H,9-12H2
InChIKeyVICQMPKHJZWDAQ-UHFFFAOYSA-N
MW391.45 g/mol
LogP3.37
Rot. Bonds2

About 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one

3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (PubChem CID 4054517) has the molecular formula C21H17N3O3S and a molecular weight of 391.45 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
PubChem CID4054517
Molecular FormulaC21H17N3O3S
Molecular Weight391.45 g/mol
Exact Mass391.10
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one
SMILESO=C(c1cc2ccccc2oc1=O)N1CCN(c2nc3ccccc3s2)CC1
InChIInChI=1S/C21H17N3O3S/c25-19(15-13-14-5-1-3-7-17(14)27-20(15)26)23-9-11-24(12-10-23)21-22-16-6-2-4-8-18(16)28-21/h1-8,13H,9-12H2
InChIKeyVICQMPKHJZWDAQ-UHFFFAOYSA-N
XLogP3.37
TPSA66.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 53.37
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-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one (CID 4054517) is 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is O=C(c1cc2ccccc2oc1=O)N1CCN(c2nc3ccccc3s2)CC1.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
The InChIKey is VICQMPKHJZWDAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O3S/c25-19(15-13-14-5-1-3-7-17(14)27-20(15)26)23-9-11-24(12-10-23)21-22-16-6-2-4-8-18(16)28-21/h1-8,13H,9-12H2.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one?
3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one has a molecular weight of 391.45 g/mol, XLogP of 3.37, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]chromen-2-one is sourced from PubChem (CID 4054517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).