N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine

C20H18N4S — CID 1396962

IUPACN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1cc(C=NNc2nc3ccccc3s2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18N4S/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-21-23-20-22-18-10-6-7-11-19(18)25-20/h3-13H,1-2H3,(H,22,23)
InChIKeyRFXUWLMJRNKRDW-UHFFFAOYSA-N
MW346.46 g/mol
LogP5.15
Rot. Bonds4

About N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine

N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine (PubChem CID 1396962) has the molecular formula C20H18N4S and a molecular weight of 346.46 g/mol. Its IUPAC name is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine.

Molecular Properties

Compound NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine
PubChem CID1396962
Molecular FormulaC20H18N4S
Molecular Weight346.46 g/mol
Exact Mass346.13
IUPAC NameN-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine
SMILESCc1cc(C=NNc2nc3ccccc3s2)c(C)n1-c1ccccc1
InChIInChI=1S/C20H18N4S/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-21-23-20-22-18-10-6-7-11-19(18)25-20/h3-13H,1-2H3,(H,22,23)
InChIKeyRFXUWLMJRNKRDW-UHFFFAOYSA-N
XLogP5.15
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.15
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-[(E)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868146
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 126070669
N-[(E)-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-1,3-benzothiazol-2-amine
CID 6868187
N-[(Z)-(2,4-dimethylphenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 9017119
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 4041883
bis(2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]phenol);cadmium
CID 135466896
N-[(2-bromophenyl)methylideneamino]-1,3-benzothiazol-2-amine
CID 4649808
2-[(E)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]benzene-1,4-diol
CID 136601880
4-[(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-2,6-dibromobenzene-1,3-diol
CID 2848685
2-[(Z)-(1,3-benzothiazol-2-ylhydrazinylidene)methyl]-4-methoxyphenol
CID 136691106
2-(1,3-benzothiazol-2-yl)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-1-phenylprop-2-en-1-one
CID 3510325
N-[(Z)-[1-(3-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]aniline
CID 126070624

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The IUPAC name of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine (CID 1396962) is N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine.
What is the SMILES notation for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The canonical SMILES for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine is Cc1cc(C=NNc2nc3ccccc3s2)c(C)n1-c1ccccc1.
What is the InChIKey of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine?
The InChIKey is RFXUWLMJRNKRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4S/c1-14-12-16(15(2)24(14)17-8-4-3-5-9-17)13-21-23-20-22-18-10-6-7-11-19(18)25-20/h3-13H,1-2H3,(H,22,23).
What are the key properties of N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine?
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine has a molecular weight of 346.46 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-1,3-benzothiazol-2-amine is sourced from PubChem (CID 1396962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).