N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

C19H15Cl2N3OS — CID 126223643

IUPACN-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3OS/c20-14-3-7-16(8-4-14)24-11-1-2-17(24)12-22-23-19(25)13-26-18-9-5-15(21)6-10-18/h1-12H,13H2,(H,23,25)/b22-12-
InChIKeyVCCHDWHMOIATPB-UUYOSTAYSA-N
MW404.32 g/mol
LogP5.03
Rot. Bonds6

About N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide

N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (PubChem CID 126223643) has the molecular formula C19H15Cl2N3OS and a molecular weight of 404.32 g/mol. Its IUPAC name is N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
PubChem CID126223643
Molecular FormulaC19H15Cl2N3OS
Molecular Weight404.32 g/mol
Exact Mass403.03
IUPAC NameN-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide
SMILESO=C(CSc1ccc(Cl)cc1)N/N=C\c1cccn1-c1ccc(Cl)cc1
InChIInChI=1S/C19H15Cl2N3OS/c20-14-3-7-16(8-4-14)24-11-1-2-17(24)12-22-23-19(25)13-26-18-9-5-15(21)6-10-18/h1-12H,13H2,(H,23,25)/b22-12-
InChIKeyVCCHDWHMOIATPB-UUYOSTAYSA-N
XLogP5.03
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.32
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_pyrrol(64)', '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

2-(4-chlorophenyl)sulfanyl-N-[(Z)-[4-(4-chlorophenyl)sulfanylphenyl]methylideneamino]acetamide
CID 126217149
4-[2-[(Z)-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 7317234
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(4-phenylsulfanylphenyl)methylideneamino]acetamide
CID 126225088
N-[[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]furan-2-carboxamide
CID 962789
2-bromo-N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]benzamide
CID 6004714
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-fluorophenyl)methylideneamino]acetamide
CID 9121575
2-(4-chlorophenyl)sulfanyl-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 9121577
N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]-2-phenylacetamide
CID 4556577
2-(4-chlorophenyl)sulfanyl-N-[(4-methoxyphenyl)methylideneamino]acetamide
CID 689942
4-[2-[(E)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]pyrrol-1-yl]benzoic acid
CID 126256508
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 1244605
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(Z)-[1-(4-bromophenyl)pyrrol-2-yl]methylideneamino]acetamide
CID 5457697

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The IUPAC name of N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide (CID 126223643) is N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide.
What is the SMILES notation for N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The canonical SMILES for N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is O=C(CSc1ccc(Cl)cc1)N/N=C\c1cccn1-c1ccc(Cl)cc1.
What is the InChIKey of N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
The InChIKey is VCCHDWHMOIATPB-UUYOSTAYSA-N. The full InChI is InChI=1S/C19H15Cl2N3OS/c20-14-3-7-16(8-4-14)24-11-1-2-17(24)12-22-23-19(25)13-26-18-9-5-15(21)6-10-18/h1-12H,13H2,(H,23,25)/b22-12-.
What are the key properties of N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide?
N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide has a molecular weight of 404.32 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[1-(4-chlorophenyl)pyrrol-2-yl]methylideneamino]-2-(4-chlorophenyl)sulfanylacetamide is sourced from PubChem (CID 126223643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).