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

C14H15N3O2S — CID 135415427

IUPAC4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCO
InChIInChI=1S/C14H15N3O2S/c15-13-12(10(19)8-17(13)6-3-7-18)14-16-9-4-1-2-5-11(9)20-14/h1-2,4-5,15,18-19H,3,6-8H2/b15-13-
InChIKeyCTIRFKMWBWGHEJ-SQFISAMPSA-N
MW289.36 g/mol
LogP2.24
Rot. Bonds4

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

4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol (PubChem CID 135415427) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
PubChem CID135415427
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCO
InChIInChI=1S/C14H15N3O2S/c15-13-12(10(19)8-17(13)6-3-7-18)14-16-9-4-1-2-5-11(9)20-14/h1-2,4-5,15,18-19H,3,6-8H2/b15-13-
InChIKeyCTIRFKMWBWGHEJ-SQFISAMPSA-N
XLogP2.24
TPSA80.44 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol (CID 135415427) is 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCO.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
The InChIKey is CTIRFKMWBWGHEJ-SQFISAMPSA-N. The full InChI is InChI=1S/C14H15N3O2S/c15-13-12(10(19)8-17(13)6-3-7-18)14-16-9-4-1-2-5-11(9)20-14/h1-2,4-5,15,18-19H,3,6-8H2/b15-13-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol has a molecular weight of 289.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-(3-hydroxypropyl)-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135415427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).