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

C15H17N3OS — CID 135417046

IUPAC4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCC
InChIInChI=1S/C15H17N3OS/c1-2-3-8-18-9-11(19)13(14(18)16)15-17-10-6-4-5-7-12(10)20-15/h4-7,16,19H,2-3,8-9H2,1H3/b16-14-
InChIKeyAXSFIJBDJHNDCU-PEZBUJJGSA-N
MW287.39 g/mol
LogP3.66
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol (PubChem CID 135417046) has the molecular formula C15H17N3OS and a molecular weight of 287.39 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol
PubChem CID135417046
Molecular FormulaC15H17N3OS
Molecular Weight287.39 g/mol
Exact Mass287.11
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCC
InChIInChI=1S/C15H17N3OS/c1-2-3-8-18-9-11(19)13(14(18)16)15-17-10-6-4-5-7-12(10)20-15/h4-7,16,19H,2-3,8-9H2,1H3/b16-14-
InChIKeyAXSFIJBDJHNDCU-PEZBUJJGSA-N
XLogP3.66
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.39
LogP ≤ 53.66
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-butyl-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol (CID 135417046) is 4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCC.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol?
The InChIKey is AXSFIJBDJHNDCU-PEZBUJJGSA-N. The full InChI is InChI=1S/C15H17N3OS/c1-2-3-8-18-9-11(19)13(14(18)16)15-17-10-6-4-5-7-12(10)20-15/h4-7,16,19H,2-3,8-9H2,1H3/b16-14-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-butyl-5-imino-2H-pyrrol-3-ol has a molecular weight of 287.39 g/mol, XLogP of 3.66, 4 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-butyl-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135417046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).