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

C43H39N5O5S2 — CID 22191977

IUPACN-[(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
SMILESCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccc(N(C)C)cc4)NC(=O)c4ccccc4)cc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C43H39N5O5S2/c1-48(2)33-20-15-28(16-21-33)25-35(45-40(49)30-13-9-6-10-14-30)41(50)44-32-18-22-34(23-19-32)55-39(29-11-7-5-8-12-29)42(51)47-43-46-36(27-54-43)31-17-24-37(52-3)38(26-31)53-4/h5-27,39H,1-4H3,(H,44,50)(H,45,49)(H,46,47,51)/b35-25-
InChIKeyXSCIDVLNQQDEFE-CKWSZQMZSA-N
MW769.95 g/mol
LogP8.77
Rot. Bonds14

About 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

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 (PubChem CID 22191977) has the molecular formula C43H39N5O5S2 and a molecular weight of 769.95 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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
PubChem CID22191977
Molecular FormulaC43H39N5O5S2
Molecular Weight769.95 g/mol
Exact Mass769.24
IUPAC NameN-[(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
SMILESCOc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccc(N(C)C)cc4)NC(=O)c4ccccc4)cc3)c3ccccc3)n2)cc1OC
InChIInChI=1S/C43H39N5O5S2/c1-48(2)33-20-15-28(16-21-33)25-35(45-40(49)30-13-9-6-10-14-30)41(50)44-32-18-22-34(23-19-32)55-39(29-11-7-5-8-12-29)42(51)47-43-46-36(27-54-43)31-17-24-37(52-3)38(26-31)53-4/h5-27,39H,1-4H3,(H,44,50)(H,45,49)(H,46,47,51)/b35-25-
InChIKeyXSCIDVLNQQDEFE-CKWSZQMZSA-N
XLogP8.77
TPSA121.89 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.95
LogP ≤ 58.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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)-1-[4-(dimethylamino)phenyl]-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-thiophen-2-yl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22191983
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
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)-1-(4-methylphenyl)-3-oxo-3-[4-[2-oxo-1-phenyl-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 22192952
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-[(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-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22192729
N-[(Z)-1-(3-methoxyphenyl)-3-[4-[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22192149
N-[(Z)-3-[4-[2-[[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-(4-phenylphenyl)prop-1-en-2-yl]benzamide
CID 22192734
N-[(Z)-3-[4-[2-[[4-(4-chlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxo-1-phenylethyl]sulfanylanilino]-1-(3-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22192135

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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide (CID 22191977) is 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.
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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is COc1ccc(-c2csc(NC(=O)C(Sc3ccc(NC(=O)/C(=C/c4ccc(N(C)C)cc4)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-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XSCIDVLNQQDEFE-CKWSZQMZSA-N. The full InChI is InChI=1S/C43H39N5O5S2/c1-48(2)33-20-15-28(16-21-33)25-35(45-40(49)30-13-9-6-10-14-30)41(50)44-32-18-22-34(23-19-32)55-39(29-11-7-5-8-12-29)42(51)47-43-46-36(27-54-43)31-17-24-37(52-3)38(26-31)53-4/h5-27,39H,1-4H3,(H,44,50)(H,45,49)(H,46,47,51)/b35-25-.
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-[4-(dimethylamino)phenyl]-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-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 769.95 g/mol, XLogP of 8.77, 14 rotatable bonds, 3 hydrogen bond donors, and 9 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-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22191977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).