N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C41H33N5O7S2 — CID 22191545

IUPACN-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C41H33N5O7S2/c1-52-35-22-17-28(24-36(35)53-2)33-25-54-41(44-33)45-40(49)37(26-11-5-3-6-12-26)55-31-20-18-30(19-21-31)42-39(48)32(43-38(47)27-13-7-4-8-14-27)23-29-15-9-10-16-34(29)46(50)51/h3-25,37H,1-2H3,(H,42,48)(H,43,47)(H,44,45,49)/b32-23-
InChIKeyCLZBOEWOKLWEIV-SJIPCVTESA-N
MW771.88 g/mol
LogP8.62
Rot. Bonds14

About N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 22191545) has the molecular formula C41H33N5O7S2 and a molecular weight of 771.88 g/mol. Its IUPAC name is N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22191545
Molecular FormulaC41H33N5O7S2
Molecular Weight771.88 g/mol
Exact Mass771.18
IUPAC NameN-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C41H33N5O7S2/c1-52-35-22-17-28(24-36(35)53-2)33-25-54-41(44-33)45-40(49)37(26-11-5-3-6-12-26)55-31-20-18-30(19-21-31)42-39(48)32(43-38(47)27-13-7-4-8-14-27)23-29-15-9-10-16-34(29)46(50)51/h3-25,37H,1-2H3,(H,42,48)(H,43,47)(H,44,45,49)/b32-23-
InChIKeyCLZBOEWOKLWEIV-SJIPCVTESA-N
XLogP8.62
TPSA161.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500771.88
LogP ≤ 58.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191554
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192949
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methylphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192895
N-[(Z)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22193007
N-[(Z)-1-(2,4-dichlorophenyl)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191653
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 22191977
N-[(E)-3-[3-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19302351
N-[(Z)-3-[4-[1-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-1-oxopropan-2-yl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22191517
N-[(Z)-1-(2,5-dimethoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22191873
N-[(Z)-1-(4-methoxyphenyl)-3-[4-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192035
N-[(Z)-3-[4-[2-[[4-(2-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 22191284
N-[(E)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(2,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304290

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 22191545) is N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccccc4[N+](=O)[O-])NC(=O)c4ccccc4)cc3)c3ccccc3)n2)cc1OC.
What is the InChIKey of N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is CLZBOEWOKLWEIV-SJIPCVTESA-N. The full InChI is InChI=1S/C41H33N5O7S2/c1-52-35-22-17-28(24-36(35)53-2)33-25-54-41(44-33)45-40(49)37(26-11-5-3-6-12-26)55-31-20-18-30(19-21-31)42-39(48)32(43-38(47)27-13-7-4-8-14-27)23-29-15-9-10-16-34(29)46(50)51/h3-25,37H,1-2H3,(H,42,48)(H,43,47)(H,44,45,49)/b32-23-.
What are the key properties of N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 771.88 g/mol, XLogP of 8.62, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).