N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

C21H21ClFN5OS — CID 126227461

IUPACN-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)n1
InChIInChI=1S/C21H21ClFN5OS/c1-12-7-13(2)26-21(25-12)30-11-20(29)27-24-10-16-8-14(3)28(15(16)4)17-5-6-19(23)18(22)9-17/h5-10H,11H2,1-4H3,(H,27,29)/b24-10-
InChIKeyNQZUJBKCUZXVKZ-VROXFSQNSA-N
MW445.95 g/mol
LogP4.54
Rot. Bonds6

About N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide

N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 126227461) has the molecular formula C21H21ClFN5OS and a molecular weight of 445.95 g/mol. Its IUPAC name is N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
PubChem CID126227461
Molecular FormulaC21H21ClFN5OS
Molecular Weight445.95 g/mol
Exact Mass445.11
IUPAC NameN-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
SMILESCc1cc(C)nc(SCC(=O)N/N=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)n1
InChIInChI=1S/C21H21ClFN5OS/c1-12-7-13(2)26-21(25-12)30-11-20(29)27-24-10-16-8-14(3)28(15(16)4)17-5-6-19(23)18(22)9-17/h5-10H,11H2,1-4H3,(H,27,29)/b24-10-
InChIKeyNQZUJBKCUZXVKZ-VROXFSQNSA-N
XLogP4.54
TPSA72.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.95
LogP ≤ 54.54
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-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 1049153
N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 126249831
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylsulfanylacetamide
CID 92850748
2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-[4-(dimethylamino)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126216358
methyl 4-[3-[(Z)-[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]-3-methylbenzoate
CID 126236552
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 5437380
N-[(Z)-[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
CID 92850764
N-[(Z)-[5-(2,5-dichlorophenyl)furan-2-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 29250485
N'-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-N-(2-fluorophenyl)oxamide
CID 94836845
(2S)-2-(4-chlorophenyl)sulfanyl-N-[(Z)-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanamide
CID 92850887
N-[(Z)-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-[(3,5-dimethylphenyl)methylsulfanyl]acetamide
CID 92850650
N-[(Z)-(2,4-dihydroxyphenyl)methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 136661274

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide (CID 126227461) is N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is Cc1cc(C)nc(SCC(=O)N/N=C\c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)n1.
What is the InChIKey of N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is NQZUJBKCUZXVKZ-VROXFSQNSA-N. The full InChI is InChI=1S/C21H21ClFN5OS/c1-12-7-13(2)26-21(25-12)30-11-20(29)27-24-10-16-8-14(3)28(15(16)4)17-5-6-19(23)18(22)9-17/h5-10H,11H2,1-4H3,(H,27,29)/b24-10-.
What are the key properties of N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide?
N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 445.95 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 126227461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).