benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

C35H35N5O6S — CID 10349318

IUPACbenzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C35H35N5O6S/c1-24(36-35(43)46-23-25-6-3-2-4-7-25)32(41)37-27-11-9-26(10-12-27)31-33(42)40(22-30-8-5-19-45-30)34(47-31)38-28-13-15-29(16-14-28)39-17-20-44-21-18-39/h2-16,19,24,31H,17-18,20-23H2,1H3,(H,36,43)(H,37,41)/b38-34-/t24-,31?/m0/s1
InChIKeyXWLSKCIPGLJLDY-QVQRDATGSA-N
MW653.76 g/mol
LogP5.87
Rot. Bonds10

About benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate

benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (PubChem CID 10349318) has the molecular formula C35H35N5O6S and a molecular weight of 653.76 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
PubChem CID10349318
Molecular FormulaC35H35N5O6S
Molecular Weight653.76 g/mol
Exact Mass653.23
IUPAC Namebenzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate
SMILESC[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C35H35N5O6S/c1-24(36-35(43)46-23-25-6-3-2-4-7-25)32(41)37-27-11-9-26(10-12-27)31-33(42)40(22-30-8-5-19-45-30)34(47-31)38-28-13-15-29(16-14-28)39-17-20-44-21-18-39/h2-16,19,24,31H,17-18,20-23H2,1H3,(H,36,43)(H,37,41)/b38-34-/t24-,31?/m0/s1
InChIKeyXWLSKCIPGLJLDY-QVQRDATGSA-N
XLogP5.87
TPSA125.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.76
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate (CID 10349318) is benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is C[C@H](NC(=O)OCc1ccccc1)C(=O)Nc1ccc(C2S/C(=N\c3ccc(N4CCOCC4)cc3)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
The InChIKey is XWLSKCIPGLJLDY-QVQRDATGSA-N. The full InChI is InChI=1S/C35H35N5O6S/c1-24(36-35(43)46-23-25-6-3-2-4-7-25)32(41)37-27-11-9-26(10-12-27)31-33(42)40(22-30-8-5-19-45-30)34(47-31)38-28-13-15-29(16-14-28)39-17-20-44-21-18-39/h2-16,19,24,31H,17-18,20-23H2,1H3,(H,36,43)(H,37,41)/b38-34-/t24-,31?/m0/s1.
What are the key properties of benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate?
benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate has a molecular weight of 653.76 g/mol, XLogP of 5.87, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[4-[3-(furan-2-ylmethyl)-2-(4-morpholin-4-ylphenyl)imino-4-oxo-1,3-thiazolidin-5-yl]anilino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 10349318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).