N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

C21H21N5OS — CID 1227652

IUPACN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1ccc(-n2c(C)cc(C=NNC(=O)c3c(C)nc4sccn34)c2C)cc1
InChIInChI=1S/C21H21N5OS/c1-13-5-7-18(8-6-13)26-14(2)11-17(16(26)4)12-22-24-20(27)19-15(3)23-21-25(19)9-10-28-21/h5-12H,1-4H3,(H,24,27)
InChIKeyJOWVBMGZPWNFPC-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.18
Rot. Bonds4

About N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide

N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (PubChem CID 1227652) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
PubChem CID1227652
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
SMILESCc1ccc(-n2c(C)cc(C=NNC(=O)c3c(C)nc4sccn34)c2C)cc1
InChIInChI=1S/C21H21N5OS/c1-13-5-7-18(8-6-13)26-14(2)11-17(16(26)4)12-22-24-20(27)19-15(3)23-21-25(19)9-10-28-21/h5-12H,1-4H3,(H,24,27)
InChIKeyJOWVBMGZPWNFPC-UHFFFAOYSA-N
XLogP4.18
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.18
H-Bond Donors ≤ 51
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-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 135606342
6-methyl-N-[(4-propan-2-ylphenyl)methylideneamino]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 694638
6-methyl-N-[(E)-[4-(trifluoromethyl)phenyl]methylideneamino]imidazo[2,1-b][1,3]thiazole-5-carboxamide
CID 127041977
N-[(Z)-[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4-methylbenzamide
CID 92851154
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
N-[(Z)-(2,5-dimethyl-1-quinolin-6-ylpyrrol-3-yl)methylideneamino]thiophene-2-carboxamide
CID 5455865
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-2,4-dimethoxybenzamide
CID 4304608
methyl 2-[4-[(Z)-[(6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl)hydrazinylidene]methyl]phenoxy]acetate
CID 126002970
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3328146
N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]benzamide
CID 126001756
N'-[(E)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-N-(4-methoxyphenyl)oxamide
CID 6871559
N-[[1-(4-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]pyridine-2-carboxamide
CID 957299

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide (CID 1227652) is N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is Cc1ccc(-n2c(C)cc(C=NNC(=O)c3c(C)nc4sccn34)c2C)cc1.
What is the InChIKey of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
The InChIKey is JOWVBMGZPWNFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-13-5-7-18(8-6-13)26-14(2)11-17(16(26)4)12-22-24-20(27)19-15(3)23-21-25(19)9-10-28-21/h5-12H,1-4H3,(H,24,27).
What are the key properties of N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide?
N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide has a molecular weight of 391.50 g/mol, XLogP of 4.18, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]-6-methylimidazo[2,1-b][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 1227652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).