7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one

C24H24ClN3O3S — CID 57334706

IUPAC7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(Cl)c(OCCCN3CCN(c4nsc5ccccc45)CC3)ccc12
InChIInChI=1S/C24H24ClN3O3S/c1-16-15-21(29)31-23-17(16)7-8-19(22(23)25)30-14-4-9-27-10-12-28(13-11-27)24-18-5-2-3-6-20(18)32-26-24/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyAJPCZFIWQVMJJD-UHFFFAOYSA-N
MW469.99 g/mol
LogP4.96
Rot. Bonds6

About 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one

7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one (PubChem CID 57334706) has the molecular formula C24H24ClN3O3S and a molecular weight of 469.99 g/mol. Its IUPAC name is 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one
PubChem CID57334706
Molecular FormulaC24H24ClN3O3S
Molecular Weight469.99 g/mol
Exact Mass469.12
IUPAC Name7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one
SMILESCc1cc(=O)oc2c(Cl)c(OCCCN3CCN(c4nsc5ccccc45)CC3)ccc12
InChIInChI=1S/C24H24ClN3O3S/c1-16-15-21(29)31-23-17(16)7-8-19(22(23)25)30-14-4-9-27-10-12-28(13-11-27)24-18-5-2-3-6-20(18)32-26-24/h2-3,5-8,15H,4,9-14H2,1H3
InChIKeyAJPCZFIWQVMJJD-UHFFFAOYSA-N
XLogP4.96
TPSA58.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.99
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one?
The IUPAC name of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one (CID 57334706) is 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one.
What is the SMILES notation for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one?
The canonical SMILES for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one is Cc1cc(=O)oc2c(Cl)c(OCCCN3CCN(c4nsc5ccccc45)CC3)ccc12.
What is the InChIKey of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one?
The InChIKey is AJPCZFIWQVMJJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3S/c1-16-15-21(29)31-23-17(16)7-8-19(22(23)25)30-14-4-9-27-10-12-28(13-11-27)24-18-5-2-3-6-20(18)32-26-24/h2-3,5-8,15H,4,9-14H2,1H3.
What are the key properties of 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one?
7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one has a molecular weight of 469.99 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]propoxy]-8-chloro-4-methylchromen-2-one is sourced from PubChem (CID 57334706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).