5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol

C18H16N3OS+ — CID 135680100

IUPAC5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2sc3ccccc3[n+]2C)=C(O)CN1c1ccccc1
InChIInChI=1S/C18H15N3OS/c1-20-13-9-5-6-10-15(13)23-18(20)16-14(22)11-21(17(16)19)12-7-3-2-4-8-12/h2-10,19H,11H2,1H3/p+1/b19-17-
InChIKeySOGMGSMTCJZNAH-ZPHPHTNESA-O
MW322.41 g/mol
LogP3.49
Rot. Bonds2

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

5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol (PubChem CID 135680100) has the molecular formula C18H16N3OS+ and a molecular weight of 322.41 g/mol. Its IUPAC name is 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol.

Molecular Properties

Compound Name5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol
PubChem CID135680100
Molecular FormulaC18H16N3OS+
Molecular Weight322.41 g/mol
Exact Mass322.10
IUPAC Name5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2sc3ccccc3[n+]2C)=C(O)CN1c1ccccc1
InChIInChI=1S/C18H15N3OS/c1-20-13-9-5-6-10-15(13)23-18(20)16-14(22)11-21(17(16)19)12-7-3-2-4-8-12/h2-10,19H,11H2,1H3/p+1/b19-17-
InChIKeySOGMGSMTCJZNAH-ZPHPHTNESA-O
XLogP3.49
TPSA51.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol?
The IUPAC name of 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol (CID 135680100) is 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol.
What is the SMILES notation for 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol?
The canonical SMILES for 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol is [H]/N=C1/C(c2sc3ccccc3[n+]2C)=C(O)CN1c1ccccc1.
What is the InChIKey of 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol?
The InChIKey is SOGMGSMTCJZNAH-ZPHPHTNESA-O. The full InChI is InChI=1S/C18H15N3OS/c1-20-13-9-5-6-10-15(13)23-18(20)16-14(22)11-21(17(16)19)12-7-3-2-4-8-12/h2-10,19H,11H2,1H3/p+1/b19-17-.
What are the key properties of 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol?
5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol has a molecular weight of 322.41 g/mol, XLogP of 3.49, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-imino-4-(3-methyl-1,3-benzothiazol-3-ium-2-yl)-1-phenyl-2H-pyrrol-3-ol is sourced from PubChem (CID 135680100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).