4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol

C19H16N4O3S — CID 136746357

IUPAC4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C\c1ccc(OC)c(O)c1
InChIInChI=1S/C19H16N4O3S/c1-26-15-7-6-11(8-13(15)24)9-21-23-10-14(25)17(18(23)20)19-22-12-4-2-3-5-16(12)27-19/h2-9,20,24-25H,10H2,1H3/b20-18-,21-9-
InChIKeyYOUVTKCQUAQQLV-BTGOFOGLSA-N
MW380.43 g/mol
LogP3.61
Rot. Bonds4

About 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol

4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol (PubChem CID 136746357) has the molecular formula C19H16N4O3S and a molecular weight of 380.43 g/mol. Its IUPAC name is 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol.

Molecular Properties

Compound Name4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
PubChem CID136746357
Molecular FormulaC19H16N4O3S
Molecular Weight380.43 g/mol
Exact Mass380.09
IUPAC Name4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
SMILES[H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C\c1ccc(OC)c(O)c1
InChIInChI=1S/C19H16N4O3S/c1-26-15-7-6-11(8-13(15)24)9-21-23-10-14(25)17(18(23)20)19-22-12-4-2-3-5-16(12)27-19/h2-9,20,24-25H,10H2,1H3/b20-18-,21-9-
InChIKeyYOUVTKCQUAQQLV-BTGOFOGLSA-N
XLogP3.61
TPSA102.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.43
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(E)-(3-hydroxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 135653480
4-(1,3-benzothiazol-2-yl)-1-[[4-(dimethylamino)phenyl]methylideneamino]-5-imino-2H-pyrrol-3-ol
CID 135420576
4-(1,3-benzothiazol-2-yl)-1-[(1R)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol
CID 136837098
4-(1,3-benzothiazol-2-yl)-1-[(1S)-1-(3,4-dimethoxyphenyl)-2-methylpropyl]-5-imino-2H-pyrrol-3-ol
CID 136837097
5-imino-4-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-1-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-2H-pyrrol-3-ol
CID 136746296
4-[(Z)-[4-(1H-benzimidazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]iminomethyl]benzene-1,2-diol
CID 135897623
methyl 3-[4-(1,3-benzothiazol-2-yl)-3-hydroxy-5-imino-2H-pyrrol-1-yl]benzoate
CID 135398778
5-(1,3-benzothiazol-2-yl)-2-methoxyphenol
CID 161368549
4-(1,3-benzothiazol-2-yl)-5-imino-1-prop-2-enyl-2H-pyrrol-3-ol
CID 135398800
4-(1,3-benzothiazol-2-yl)-5-imino-1-(3-propoxyphenyl)-2H-pyrrol-3-ol
CID 136724859
4-(1,3-benzothiazol-2-yl)-1-(2-bromophenyl)-5-imino-2H-pyrrol-3-ol
CID 135417073
4-(1,3-benzothiazol-2-yl)-5-imino-1-[3-(trifluoromethyl)phenyl]-2H-pyrrol-3-ol
CID 135467326

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
The IUPAC name of 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol (CID 136746357) is 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol.
What is the SMILES notation for 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
The canonical SMILES for 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol is [H]/N=C1/C(c2nc3ccccc3s2)=C(O)CN1/N=C\c1ccc(OC)c(O)c1.
What is the InChIKey of 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
The InChIKey is YOUVTKCQUAQQLV-BTGOFOGLSA-N. The full InChI is InChI=1S/C19H16N4O3S/c1-26-15-7-6-11(8-13(15)24)9-21-23-10-14(25)17(18(23)20)19-22-12-4-2-3-5-16(12)27-19/h2-9,20,24-25H,10H2,1H3/b20-18-,21-9-.
What are the key properties of 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol?
4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol has a molecular weight of 380.43 g/mol, XLogP of 3.61, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzothiazol-2-yl)-1-[(Z)-(3-hydroxy-4-methoxyphenyl)methylideneamino]-5-imino-2H-pyrrol-3-ol is sourced from PubChem (CID 136746357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).