4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol

C18H15N3OS — CID 135444823

IUPAC4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1Cc1ccccc1
InChIInChI=1S/C18H15N3OS/c19-17-16(18-20-13-8-4-5-9-15(13)23-18)14(22)11-21(17)10-12-6-2-1-3-7-12/h1-9,19,22H,10-11H2/b19-17-
InChIKeyKSRIJKTWNVVIEO-ZPHPHTNESA-N
MW321.40 g/mol
LogP4.06
Rot. Bonds3

About 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol (PubChem CID 135444823) has the molecular formula C18H15N3OS and a molecular weight of 321.40 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol
PubChem CID135444823
Molecular FormulaC18H15N3OS
Molecular Weight321.40 g/mol
Exact Mass321.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1Cc1ccccc1
InChIInChI=1S/C18H15N3OS/c19-17-16(18-20-13-8-4-5-9-15(13)23-18)14(22)11-21(17)10-12-6-2-1-3-7-12/h1-9,19,22H,10-11H2/b19-17-
InChIKeyKSRIJKTWNVVIEO-ZPHPHTNESA-N
XLogP4.06
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol (CID 135444823) is 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1Cc1ccccc1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol?
The InChIKey is KSRIJKTWNVVIEO-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H15N3OS/c19-17-16(18-20-13-8-4-5-9-15(13)23-18)14(22)11-21(17)10-12-6-2-1-3-7-12/h1-9,19,22H,10-11H2/b19-17-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol has a molecular weight of 321.40 g/mol, XLogP of 4.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-benzyl-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135444823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).