N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide

C30H33N5O3S — CID 126218433

IUPACN-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide
SMILESCc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C30H33N5O3S/c1-22-20-25(23(2)35(22)32-28(36)24-10-5-3-6-11-24)21-27-29(37)34(15-9-14-33-16-18-38-19-17-33)30(39-27)31-26-12-7-4-8-13-26/h3-8,10-13,20-21H,9,14-19H2,1-2H3,(H,32,36)/b27-21-,31-30+
InChIKeyOBPCCNRBOWRIDM-ZBODBVMISA-N
MW543.69 g/mol
LogP4.82
Rot. Bonds8

About N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide

N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide (PubChem CID 126218433) has the molecular formula C30H33N5O3S and a molecular weight of 543.69 g/mol. Its IUPAC name is N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide.

Molecular Properties

Compound NameN-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide
PubChem CID126218433
Molecular FormulaC30H33N5O3S
Molecular Weight543.69 g/mol
Exact Mass543.23
IUPAC NameN-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide
SMILESCc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)c(C)n1NC(=O)c1ccccc1
InChIInChI=1S/C30H33N5O3S/c1-22-20-25(23(2)35(22)32-28(36)24-10-5-3-6-11-24)21-27-29(37)34(15-9-14-33-16-18-38-19-17-33)30(39-27)31-26-12-7-4-8-13-26/h3-8,10-13,20-21H,9,14-19H2,1-2H3,(H,32,36)/b27-21-,31-30+
InChIKeyOBPCCNRBOWRIDM-ZBODBVMISA-N
XLogP4.82
TPSA79.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.69
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(Z)-[3-ethyl-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126214110
(2R)-2-[2-methoxy-6-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]phenoxy]propanoic acid
CID 126255844
(5Z)-5-[(3-methoxy-2-propan-2-yloxyphenyl)methylidene]-3-(3-morpholin-4-ylpropyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 126024587
N-[3-[(Z)-[3-[2-(4-fluoroanilino)-2-oxoethyl]-2,4-dioxo-1,3-thiazolidin-5-ylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzamide
CID 126205655
(5Z)-5-[(4-bromophenyl)methylidene]-2-(4-methoxyphenyl)imino-3-(3-morpholin-4-ylpropyl)-1,3-thiazolidin-4-one
CID 2367574
(5E)-5-[(4-methoxyphenyl)methylidene]-3-(morpholin-4-ylmethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 24846761
(5Z)-5-benzylidene-3-hexadecyl-2-phenylimino-1,3-thiazolidin-4-one
CID 6283091
(5E)-5-[(2-chlorophenyl)methylidene]-3-ethyl-2-[3-(morpholine-4-carbonyl)phenyl]imino-1,3-thiazolidin-4-one
CID 126179829
(5Z)-5-[(2-hydroxyphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 27003690
2-[2,5-dimethyl-3-[(Z)-(3-methyl-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene)methyl]pyrrol-1-yl]benzoic acid
CID 126208587
(5Z)-5-[(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methylidene]-3-[[(2R)-oxolan-2-yl]methyl]-2-phenylimino-1,3-thiazolidin-4-one
CID 126251259
5-[(3-fluoro-4-morpholin-4-ylphenyl)methylidene]-3-(2-methoxyethyl)-2-phenylimino-1,3-thiazolidin-4-one
CID 4570133

Frequently Asked Questions

What is the IUPAC name of N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide?
The IUPAC name of N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide (CID 126218433) is N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide.
What is the SMILES notation for N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide?
The canonical SMILES for N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide is Cc1cc(/C=C2\S/C(=N/c3ccccc3)N(CCCN3CCOCC3)C2=O)c(C)n1NC(=O)c1ccccc1.
What is the InChIKey of N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide?
The InChIKey is OBPCCNRBOWRIDM-ZBODBVMISA-N. The full InChI is InChI=1S/C30H33N5O3S/c1-22-20-25(23(2)35(22)32-28(36)24-10-5-3-6-11-24)21-27-29(37)34(15-9-14-33-16-18-38-19-17-33)30(39-27)31-26-12-7-4-8-13-26/h3-8,10-13,20-21H,9,14-19H2,1-2H3,(H,32,36)/b27-21-,31-30+.
What are the key properties of N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide?
N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide has a molecular weight of 543.69 g/mol, XLogP of 4.82, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,5-dimethyl-3-[(Z)-[3-(3-morpholin-4-ylpropyl)-4-oxo-2-phenylimino-1,3-thiazolidin-5-ylidene]methyl]pyrrol-1-yl]benzamide is sourced from PubChem (CID 126218433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).