7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol

C23H17N3OS — CID 3056875

IUPAC7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol
SMILESOc1c(C(Nc2nc3ccccc3s2)c2ccccc2)ccc2cccnc12
InChIInChI=1S/C23H17N3OS/c27-22-17(13-12-16-9-6-14-24-21(16)22)20(15-7-2-1-3-8-15)26-23-25-18-10-4-5-11-19(18)28-23/h1-14,20,27H,(H,25,26)
InChIKeyRVEAMUTXPUACCQ-UHFFFAOYSA-N
MW383.48 g/mol
LogP5.75
Rot. Bonds4

About 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol

7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol (PubChem CID 3056875) has the molecular formula C23H17N3OS and a molecular weight of 383.48 g/mol. Its IUPAC name is 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol.

Molecular Properties

Compound Name7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol
PubChem CID3056875
Molecular FormulaC23H17N3OS
Molecular Weight383.48 g/mol
Exact Mass383.11
IUPAC Name7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol
SMILESOc1c(C(Nc2nc3ccccc3s2)c2ccccc2)ccc2cccnc12
InChIInChI=1S/C23H17N3OS/c27-22-17(13-12-16-9-6-14-24-21(16)22)20(15-7-2-1-3-8-15)26-23-25-18-10-4-5-11-19(18)28-23/h1-14,20,27H,(H,25,26)
InChIKeyRVEAMUTXPUACCQ-UHFFFAOYSA-N
XLogP5.75
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.48
LogP ≤ 55.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol?
The IUPAC name of 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol (CID 3056875) is 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol.
What is the SMILES notation for 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol?
The canonical SMILES for 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol is Oc1c(C(Nc2nc3ccccc3s2)c2ccccc2)ccc2cccnc12.
What is the InChIKey of 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol?
The InChIKey is RVEAMUTXPUACCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17N3OS/c27-22-17(13-12-16-9-6-14-24-21(16)22)20(15-7-2-1-3-8-15)26-23-25-18-10-4-5-11-19(18)28-23/h1-14,20,27H,(H,25,26).
What are the key properties of 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol?
7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol has a molecular weight of 383.48 g/mol, XLogP of 5.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(1,3-benzothiazol-2-ylamino)-phenylmethyl]quinolin-8-ol is sourced from PubChem (CID 3056875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).