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

C42H35N5O8S2 — CID 19304290

IUPACN-[(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
SMILESCOc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1
InChIInChI=1S/C42H35N5O8S2/c1-53-35-24-37(55-3)36(54-2)22-29(35)21-33(44-39(48)27-14-8-5-9-15-27)40(49)43-30-17-11-19-32(23-30)57-38(26-12-6-4-7-13-26)41(50)46-42-45-34(25-56-42)28-16-10-18-31(20-28)47(51)52/h4-25,38H,1-3H3,(H,43,49)(H,44,48)(H,45,46,50)/b33-21+
InChIKeyPGPAMBDNQIXDDS-QNKGDIEWSA-N
MW801.90 g/mol
LogP8.63
Rot. Bonds15

About 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

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 (PubChem CID 19304290) has the molecular formula C42H35N5O8S2 and a molecular weight of 801.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID19304290
Molecular FormulaC42H35N5O8S2
Molecular Weight801.90 g/mol
Exact Mass801.19
IUPAC NameN-[(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
SMILESCOc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1
InChIInChI=1S/C42H35N5O8S2/c1-53-35-24-37(55-3)36(54-2)22-29(35)21-33(44-39(48)27-14-8-5-9-15-27)40(49)43-30-17-11-19-32(23-30)57-38(26-12-6-4-7-13-26)41(50)46-42-45-34(25-56-42)28-16-10-18-31(20-28)47(51)52/h4-25,38H,1-3H3,(H,43,49)(H,44,48)(H,45,46,50)/b33-21+
InChIKeyPGPAMBDNQIXDDS-QNKGDIEWSA-N
XLogP8.63
TPSA171.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500801.90
LogP ≤ 58.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-(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-[(E)-3-[3-[2-[[4-(3-methoxyphenyl)-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 19304294
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-[(E)-1-(2,5-dimethoxyphenyl)-3-[3-[2-[[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302782
N-[(E)-1-(2,5-dimethoxyphenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19302777
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-[(E)-1-(2,4-dimethoxyphenyl)-3-[3-[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302709
N-[(Z)-3-[3-[2-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylmethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304434
N-[(E)-3-oxo-3-[3-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19304361
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-[(E)-1-(2,4-dichlorophenyl)-3-[3-[2-[[4-(3,4-dimethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19302486
N-[(E)-3-[3-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19303058

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc(OC)c(OC)cc1/C=C(/NC(=O)c1ccccc1)C(=O)Nc1cccc(SC(C(=O)Nc2nc(-c3cccc([N+](=O)[O-])c3)cs2)c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is PGPAMBDNQIXDDS-QNKGDIEWSA-N. The full InChI is InChI=1S/C42H35N5O8S2/c1-53-35-24-37(55-3)36(54-2)22-29(35)21-33(44-39(48)27-14-8-5-9-15-27)40(49)43-30-17-11-19-32(23-30)57-38(26-12-6-4-7-13-26)41(50)46-42-45-34(25-56-42)28-16-10-18-31(20-28)47(51)52/h4-25,38H,1-3H3,(H,43,49)(H,44,48)(H,45,46,50)/b33-21+.
What are the key properties of 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?
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 has a molecular weight of 801.90 g/mol, XLogP of 8.63, 15 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 19304290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).