N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine

C20H17BrN4S — CID 126070669

IUPACN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1cc(/C=N\Nc2nc3ccccc3s2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrN4S/c1-13-10-15(14(2)25(13)17-7-5-6-16(21)11-17)12-22-24-20-23-18-8-3-4-9-19(18)26-20/h3-12H,1-2H3,(H,23,24)/b22-12-
InChIKeyOSOHQWOCRVXBGS-UUYOSTAYSA-N
MW425.36 g/mol
LogP5.91
Rot. Bonds4

About N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine

N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 126070669) has the molecular formula C20H17BrN4S and a molecular weight of 425.36 g/mol. Its IUPAC name is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID126070669
Molecular FormulaC20H17BrN4S
Molecular Weight425.36 g/mol
Exact Mass424.04
IUPAC NameN-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1cc(/C=N\Nc2nc3ccccc3s2)c(C)n1-c1cccc(Br)c1
InChIInChI=1S/C20H17BrN4S/c1-13-10-15(14(2)25(13)17-7-5-6-16(21)11-17)12-22-24-20-23-18-8-3-4-9-19(18)26-20/h3-12H,1-2H3,(H,23,24)/b22-12-
InChIKeyOSOHQWOCRVXBGS-UUYOSTAYSA-N
XLogP5.91
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.36
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine
CID 1396962
N-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868146
N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868187
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
N-[(3-bromo-4-methylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 3531137
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
1-[[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3386870
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-fluorobenzamide
CID 126192235

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine (CID 126070669) is N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is Cc1cc(/C=N\Nc2nc3ccccc3s2)c(C)n1-c1cccc(Br)c1.
What is the InChIKey of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is OSOHQWOCRVXBGS-UUYOSTAYSA-N. The full InChI is InChI=1S/C20H17BrN4S/c1-13-10-15(14(2)25(13)17-7-5-6-16(21)11-17)12-22-24-20-23-18-8-3-4-9-19(18)26-20/h3-12H,1-2H3,(H,23,24)/b22-12-.
What are the key properties of N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine?
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 425.36 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 126070669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).