5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol

C19H17N3OS — CID 122170230

IUPAC5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol
SMILESCc1cc(C)cc(-n2cc(O)c(-c3nc4ccccc4s3)c2N)c1
InChIInChI=1S/C19H17N3OS/c1-11-7-12(2)9-13(8-11)22-10-15(23)17(18(22)20)19-21-14-5-3-4-6-16(14)24-19/h3-10,23H,20H2,1-2H3
InChIKeyVYWQFVBRWPOMDX-UHFFFAOYSA-N
MW335.43 g/mol
LogP4.66
Rot. Bonds2

About 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol

5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol (PubChem CID 122170230) has the molecular formula C19H17N3OS and a molecular weight of 335.43 g/mol. Its IUPAC name is 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol.

Molecular Properties

Compound Name5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol
PubChem CID122170230
Molecular FormulaC19H17N3OS
Molecular Weight335.43 g/mol
Exact Mass335.11
IUPAC Name5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol
SMILESCc1cc(C)cc(-n2cc(O)c(-c3nc4ccccc4s3)c2N)c1
InChIInChI=1S/C19H17N3OS/c1-11-7-12(2)9-13(8-11)22-10-15(23)17(18(22)20)19-21-14-5-3-4-6-16(14)24-19/h3-10,23H,20H2,1-2H3
InChIKeyVYWQFVBRWPOMDX-UHFFFAOYSA-N
XLogP4.66
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-bis(1,3-benzothiazol-2-yl)-4-methylphenol
CID 137265432
3-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 2735376
5-(1,3-benzothiazol-2-yl)-2-methylaniline
CID 735970
2-(1,3-benzothiazol-2-yl)-5-(2,3,4,4,5,6-hexamethyl-1-pyridinyl)phenol
CID 140728505
3-(1,3-benzothiazol-2-yl)-5-methyl-1H-indol-2-ol
CID 143131565
2-(6-methyl-1,3-benzothiazol-2-yl)benzene-1,3-diol
CID 136813339
2-(2,5-dimethylphenyl)-1,3-benzothiazole
CID 14365937
5-(1,3-benzothiazol-2-yl)-3-(4-methylphenyl)triazol-4-amine
CID 27245430
1,6-bis(1,3-benzothiazol-2-yl)naphthalen-2-ol
CID 177484678
5-(1,3-benzothiazol-2-yl)-4-methylthiophen-2-amine
CID 24711318
2-[2,6-bis(4-methylphenyl)phenyl]-1,3-benzothiazole
CID 102455086
2-(1,3-benzothiazol-2-yl)-5-(2,3,5,6-tetramethyl-1,4-oxazin-4-yl)phenol
CID 140728495

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol?
The IUPAC name of 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol (CID 122170230) is 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol.
What is the SMILES notation for 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol?
The canonical SMILES for 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol is Cc1cc(C)cc(-n2cc(O)c(-c3nc4ccccc4s3)c2N)c1.
What is the InChIKey of 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol?
The InChIKey is VYWQFVBRWPOMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3OS/c1-11-7-12(2)9-13(8-11)22-10-15(23)17(18(22)20)19-21-14-5-3-4-6-16(14)24-19/h3-10,23H,20H2,1-2H3.
What are the key properties of 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol?
5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol has a molecular weight of 335.43 g/mol, XLogP of 4.66, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(1,3-benzothiazol-2-yl)-1-(3,5-dimethylphenyl)pyrrol-3-ol is sourced from PubChem (CID 122170230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).