N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide

C29H23Cl2N5OS — CID 3746005

IUPACN-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cc(C=NNC(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H23Cl2N5OS/c1-18-14-22(19(2)36(18)24-12-13-25(30)26(31)15-24)16-32-35-28(37)21-8-10-23(11-9-21)33-29-34-27(17-38-29)20-6-4-3-5-7-20/h3-17H,1-2H3,(H,33,34)(H,35,37)
InChIKeyPWWHHNGSICWCSO-UHFFFAOYSA-N
MW560.51 g/mol
LogP8.03
Rot. Bonds7

About N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide

N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide (PubChem CID 3746005) has the molecular formula C29H23Cl2N5OS and a molecular weight of 560.51 g/mol. Its IUPAC name is N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide
PubChem CID3746005
Molecular FormulaC29H23Cl2N5OS
Molecular Weight560.51 g/mol
Exact Mass559.10
IUPAC NameN-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide
SMILESCc1cc(C=NNC(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C29H23Cl2N5OS/c1-18-14-22(19(2)36(18)24-12-13-25(30)26(31)15-24)16-32-35-28(37)21-8-10-23(11-9-21)33-29-34-27(17-38-29)20-6-4-3-5-7-20/h3-17H,1-2H3,(H,33,34)(H,35,37)
InChIKeyPWWHHNGSICWCSO-UHFFFAOYSA-N
XLogP8.03
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.51
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
4-(benzylsulfanylmethyl)-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 92851065
2-chloro-4-[3-[(Z)-[[4-(2,5-diphenylpyrrol-1-yl)benzoyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 124534054
N-[(E)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methylbenzamide
CID 19060999
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-ethoxybenzamide
CID 29148738
3,4-dichloro-N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 94845483
4-(2-anilino-1,3-thiazol-4-yl)-N-[(Z)-(3-chloro-4,5-diethoxyphenyl)methylideneamino]benzamide
CID 126051872
N-[(E)-[4-(2-amino-2-oxoethoxy)-3-chlorophenyl]methylideneamino]-4-(2-anilino-1,3-thiazol-4-yl)benzamide
CID 126264688
4-(2-anilino-1,3-thiazol-4-yl)-N-[(E)-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]methylideneamino]benzamide
CID 126262137
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
4-acetamido-N-[[2,5-dimethyl-1-(3-methylphenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 3992781
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-(4-fluorophenyl)-1,3-thiazol-2-amine
CID 4041883

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide?
The IUPAC name of N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide (CID 3746005) is N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide.
What is the SMILES notation for N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide?
The canonical SMILES for N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide is Cc1cc(C=NNC(=O)c2ccc(Nc3nc(-c4ccccc4)cs3)cc2)c(C)n1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide?
The InChIKey is PWWHHNGSICWCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl2N5OS/c1-18-14-22(19(2)36(18)24-12-13-25(30)26(31)15-24)16-32-35-28(37)21-8-10-23(11-9-21)33-29-34-27(17-38-29)20-6-4-3-5-7-20/h3-17H,1-2H3,(H,33,34)(H,35,37).
What are the key properties of N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide?
N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide has a molecular weight of 560.51 g/mol, XLogP of 8.03, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-[(4-phenyl-1,3-thiazol-2-yl)amino]benzamide is sourced from PubChem (CID 3746005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).