N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline

C17H18N4S — CID 9211279

IUPACN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C\c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C17H18N4S/c1-12-4-6-16(7-5-12)20-19-11-15-10-13(2)21(14(15)3)17-18-8-9-22-17/h4-11,20H,1-3H3/b19-11-
InChIKeyYKPMNIMPABYHLA-ODLFYWEKSA-N
MW310.43 g/mol
LogP4.31
Rot. Bonds4

About N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline

N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline (PubChem CID 9211279) has the molecular formula C17H18N4S and a molecular weight of 310.43 g/mol. Its IUPAC name is N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline.

Molecular Properties

Compound NameN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
PubChem CID9211279
Molecular FormulaC17H18N4S
Molecular Weight310.43 g/mol
Exact Mass310.13
IUPAC NameN-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline
SMILESCc1ccc(N/N=C\c2cc(C)n(-c3nccs3)c2C)cc1
InChIInChI=1S/C17H18N4S/c1-12-4-6-16(7-5-12)20-19-11-15-10-13(2)21(14(15)3)17-18-8-9-22-17/h4-11,20H,1-3H3/b19-11-
InChIKeyYKPMNIMPABYHLA-ODLFYWEKSA-N
XLogP4.31
TPSA42.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.43
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(trifluoromethyl)aniline
CID 9211579
N'-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]oxamide
CID 9212293
2-(2,5-dimethylphenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217666
2-bromo-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]benzamide
CID 9194750
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(3-methoxyanilino)acetamide
CID 9039338
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(2-methyl-1,3-thiazol-4-yl)acetamide
CID 9231809
2-(4-cyanophenoxy)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]acetamide
CID 9217756
(Z)-N-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-1-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methanimine
CID 9194555
(2S)-N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-2-(4-fluorophenoxy)propanamide
CID 9294232
1-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]imidazolidine-2,4-dione
CID 9351353
2,5-dimethyl-N-[(4-methylphenyl)methyl]-1-(1,3-thiazol-2-yl)pyrrole-3-carboxamide
CID 86983280
(E)-2-cyano-N-(2,4-dimethylphenyl)-3-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]prop-2-enamide
CID 9030672

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline?
The IUPAC name of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline (CID 9211279) is N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline.
What is the SMILES notation for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline?
The canonical SMILES for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline is Cc1ccc(N/N=C\c2cc(C)n(-c3nccs3)c2C)cc1.
What is the InChIKey of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline?
The InChIKey is YKPMNIMPABYHLA-ODLFYWEKSA-N. The full InChI is InChI=1S/C17H18N4S/c1-12-4-6-16(7-5-12)20-19-11-15-10-13(2)21(14(15)3)17-18-8-9-22-17/h4-11,20H,1-3H3/b19-11-.
What are the key properties of N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline?
N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline has a molecular weight of 310.43 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2,5-dimethyl-1-(1,3-thiazol-2-yl)pyrrol-3-yl]methylideneamino]-4-methylaniline is sourced from PubChem (CID 9211279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).