4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol

C18H24N4OS — CID 135493446

IUPAC4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCN(CC)CC
InChIInChI=1S/C18H24N4OS/c1-3-21(4-2)10-7-11-22-12-14(23)16(17(22)19)18-20-13-8-5-6-9-15(13)24-18/h5-6,8-9,19,23H,3-4,7,10-12H2,1-2H3/b19-17-
InChIKeyVLXJWWITMRPIQU-ZPHPHTNESA-N
MW344.48 g/mol
LogP3.59
Rot. Bonds7

About 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol (PubChem CID 135493446) has the molecular formula C18H24N4OS and a molecular weight of 344.48 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol
PubChem CID135493446
Molecular FormulaC18H24N4OS
Molecular Weight344.48 g/mol
Exact Mass344.17
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCN(CC)CC
InChIInChI=1S/C18H24N4OS/c1-3-21(4-2)10-7-11-22-12-14(23)16(17(22)19)18-20-13-8-5-6-9-15(13)24-18/h5-6,8-9,19,23H,3-4,7,10-12H2,1-2H3/b19-17-
InChIKeyVLXJWWITMRPIQU-ZPHPHTNESA-N
XLogP3.59
TPSA63.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 53.59
H-Bond Donors ≤ 52
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-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol (CID 135493446) is 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1CCCN(CC)CC.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol?
The InChIKey is VLXJWWITMRPIQU-ZPHPHTNESA-N. The full InChI is InChI=1S/C18H24N4OS/c1-3-21(4-2)10-7-11-22-12-14(23)16(17(22)19)18-20-13-8-5-6-9-15(13)24-18/h5-6,8-9,19,23H,3-4,7,10-12H2,1-2H3/b19-17-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-[3-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol has a molecular weight of 344.48 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 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-(diethylamino)propyl]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 135493446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).