N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide

C42H34N4O8S — CID 99679524

IUPACN-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)c2)c(OC)c1OC
InChIInChI=1S/C42H34N4O8S/c1-51-34-21-18-27(37(52-2)38(34)53-3)22-32(44-39(48)25-10-5-4-6-11-25)40(49)43-28-12-9-13-30(23-28)55-35-24-36(47)46(42(35)50)29-19-16-26(17-20-29)41-45-31-14-7-8-15-33(31)54-41/h4-23,35H,24H2,1-3H3,(H,43,49)(H,44,48)/b32-22-/t35-/m0/s1
InChIKeyDSZKCSKWNBXEIF-FUZBLHKMSA-N
MW754.82 g/mol
LogP7.35
Rot. Bonds12

About N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide

N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide (PubChem CID 99679524) has the molecular formula C42H34N4O8S and a molecular weight of 754.82 g/mol. Its IUPAC name is N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
PubChem CID99679524
Molecular FormulaC42H34N4O8S
Molecular Weight754.82 g/mol
Exact Mass754.21
IUPAC NameN-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
SMILESCOc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)c2)c(OC)c1OC
InChIInChI=1S/C42H34N4O8S/c1-51-34-21-18-27(37(52-2)38(34)53-3)22-32(44-39(48)25-10-5-4-6-11-25)40(49)43-28-12-9-13-30(23-28)55-35-24-36(47)46(42(35)50)29-19-16-26(17-20-29)41-45-31-14-7-8-15-33(31)54-41/h4-23,35H,24H2,1-3H3,(H,43,49)(H,44,48)/b32-22-/t35-/m0/s1
InChIKeyDSZKCSKWNBXEIF-FUZBLHKMSA-N
XLogP7.35
TPSA149.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.82
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(Z)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 99679677
N-[(Z)-3-[3-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19057590
N-[(Z)-3-[3-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(3-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19057537
N-[(E)-3-[3-[(3R)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 99679357
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[(3R)-1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679221
N-[(Z)-1-(2,3-dimethoxyphenyl)-3-[3-[1-(4-nitrophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19057631
N-[(Z)-3-[3-[(3S)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679654
ethyl 4-[(3S)-3-[3-[[(E)-2-benzamido-3-(2,3-dimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 124657270
4-[(3S)-3-[3-[[(E)-2-benzamido-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoic acid
CID 124656929
N-[(Z)-1-(2-bromo-4,5-dimethoxyphenyl)-3-[3-[(3R)-1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 99679555
N-[(Z)-3-[4-[1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21173088
N-[(Z)-3-[3-[(3R)-1-(2,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-1-(2,3-dimethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 99679778

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide (CID 99679524) is N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide is COc1ccc(/C=C(\NC(=O)c2ccccc2)C(=O)Nc2cccc(S[C@H]3CC(=O)N(c4ccc(-c5nc6ccccc6o5)cc4)C3=O)c2)c(OC)c1OC.
What is the InChIKey of N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
The InChIKey is DSZKCSKWNBXEIF-FUZBLHKMSA-N. The full InChI is InChI=1S/C42H34N4O8S/c1-51-34-21-18-27(37(52-2)38(34)53-3)22-32(44-39(48)25-10-5-4-6-11-25)40(49)43-28-12-9-13-30(23-28)55-35-24-36(47)46(42(35)50)29-19-16-26(17-20-29)41-45-31-14-7-8-15-33(31)54-41/h4-23,35H,24H2,1-3H3,(H,43,49)(H,44,48)/b32-22-/t35-/m0/s1.
What are the key properties of N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide has a molecular weight of 754.82 g/mol, XLogP of 7.35, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[(3S)-1-[4-(1,3-benzoxazol-2-yl)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxo-1-(2,3,4-trimethoxyphenyl)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 99679524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).