4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol

C17H16N4OS2 — CID 135637054

IUPAC4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCc1nc(C)cs1
InChIInChI=1S/C17H16N4OS2/c1-10-9-23-14(19-10)6-7-21-8-12(22)15(16(21)18)17-20-11-4-2-3-5-13(11)24-17/h2-5,9,18,22H,6-8H2,1H3/b18-16-
InChIKeyVARMPTYJCOHXBA-VLGSPTGOSA-N
MW356.48 g/mol
LogP3.87
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol (PubChem CID 135637054) has the molecular formula C17H16N4OS2 and a molecular weight of 356.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
PubChem CID135637054
Molecular FormulaC17H16N4OS2
Molecular Weight356.48 g/mol
Exact Mass356.08
IUPAC Name4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCc1nc(C)cs1
InChIInChI=1S/C17H16N4OS2/c1-10-9-23-14(19-10)6-7-21-8-12(22)15(16(21)18)17-20-11-4-2-3-5-13(11)24-17/h2-5,9,18,22H,6-8H2,1H3/b18-16-
InChIKeyVARMPTYJCOHXBA-VLGSPTGOSA-N
XLogP3.87
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.48
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzothiazol-2-yl)-1-(3-butoxypropyl)-5-imino-2H-pyrrol-3-ol
CID 135398804
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propan-2-yloxypropyl)-2H-pyrrol-3-ol
CID 136724883
4-(1,3-benzothiazol-2-yl)-5-imino-1-prop-2-enyl-2H-pyrrol-3-ol
CID 135398800
4-(1,3-benzothiazol-2-yl)-1-[(4-chlorophenyl)methyl]-5-imino-2H-pyrrol-3-ol
CID 135398796
4-(1,3-benzothiazol-2-yl)-5-imino-1-(oxolan-2-ylmethyl)-2H-pyrrol-3-ol
CID 135654109
1-benzyl-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 135652932
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
4-(1,3-benzothiazol-2-yl)-1-(4-chlorophenyl)-5-imino-2H-pyrrol-3-ol
CID 135444819
4-(1,3-benzothiazol-2-yl)-1-(4-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135398760
4-(1,3-benzothiazol-2-yl)-1-[4-(dimethylamino)phenyl]-5-imino-2H-pyrrol-3-ol
CID 135773892
4-(1,3-benzothiazol-2-yl)-1-(3-chloro-4-methylphenyl)-5-imino-2H-pyrrol-3-ol
CID 135417076
1-[2-(3,4-diethoxyphenyl)ethyl]-5-imino-4-(4-methyl-1,3-thiazol-2-yl)-2H-pyrrol-3-ol
CID 136725572

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol (CID 135637054) is 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCc1nc(C)cs1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol?
The InChIKey is VARMPTYJCOHXBA-VLGSPTGOSA-N. The full InChI is InChI=1S/C17H16N4OS2/c1-10-9-23-14(19-10)6-7-21-8-12(22)15(16(21)18)17-20-11-4-2-3-5-13(11)24-17/h2-5,9,18,22H,6-8H2,1H3/b18-16-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol has a molecular weight of 356.48 g/mol, XLogP of 3.87, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-5-imino-1-[2-(4-methyl-1,3-thiazol-2-yl)ethyl]-2H-pyrrol-3-ol is sourced from PubChem (CID 135637054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).