3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

C26H24N4O10S4 — CID 6207375

IUPAC3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)NN2C(=O)/C(=C3\SC(=S)N(NC(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)SC2=S)cc(OC)c1OC
InChIInChI=1S/C26H24N4O10S4/c1-35-13-7-11(8-14(36-2)17(13)39-5)21(31)27-29-23(33)19(43-25(29)41)20-24(34)30(26(42)44-20)28-22(32)12-9-15(37-3)18(40-6)16(10-12)38-4/h7-10H,1-6H3,(H,27,31)(H,28,32)/b20-19+
InChIKeyZFHVTBAKTUNLBR-FMQUCBEESA-N
MW680.76 g/mol
LogP2.66
Rot. Bonds10

About 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide

3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (PubChem CID 6207375) has the molecular formula C26H24N4O10S4 and a molecular weight of 680.76 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
PubChem CID6207375
Molecular FormulaC26H24N4O10S4
Molecular Weight680.76 g/mol
Exact Mass680.04
IUPAC Name3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
SMILESCOc1cc(C(=O)NN2C(=O)/C(=C3\SC(=S)N(NC(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)SC2=S)cc(OC)c1OC
InChIInChI=1S/C26H24N4O10S4/c1-35-13-7-11(8-14(36-2)17(13)39-5)21(31)27-29-23(33)19(43-25(29)41)20-24(34)30(26(42)44-20)28-22(32)12-9-15(37-3)18(40-6)16(10-12)38-4/h7-10H,1-6H3,(H,27,31)(H,28,32)/b20-19+
InChIKeyZFHVTBAKTUNLBR-FMQUCBEESA-N
XLogP2.66
TPSA154.20 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_rhod_A(235)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(1,3-dioxoisoindol-2-yl)-3,4,5-trimethoxybenzamide
CID 1008664
4-fluoro-N-[4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 4655316
2-methyl-N-[(5Z)-4-oxo-2-sulfanylidene-5-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 2038414
N-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)-3,4,5-trimethoxybenzamide
CID 8873673
N-[(5E)-5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybenzamide
CID 1417617
N-[5-[(2,3-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-methylbenzamide
CID 1420026
N-[(5E)-5-[(4-methoxynaphthalen-1-yl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126189705
4-methyl-N-[4-oxo-2-sulfanylidene-5-[(2,4,5-trimethoxyphenyl)methylidene]-1,3-thiazolidin-3-yl]benzamide
CID 3795078
N-[(5Z)-5-[(3-iodo-5-methoxy-4-propoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide
CID 126181489
3,4,5-trimethoxy-N-sulfanylbenzamide
CID 59695341
6-[(E)-[3-[(3-chlorobenzoyl)amino]-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]-2,3-dimethoxybenzoic acid
CID 27410955
N-[(5Z)-5-[(2,5-dimethoxyphenyl)methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-4-hydroxybenzamide
CID 1418058

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide (CID 6207375) is 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is COc1cc(C(=O)NN2C(=O)/C(=C3\SC(=S)N(NC(=O)c4cc(OC)c(OC)c(OC)c4)C3=O)SC2=S)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
The InChIKey is ZFHVTBAKTUNLBR-FMQUCBEESA-N. The full InChI is InChI=1S/C26H24N4O10S4/c1-35-13-7-11(8-14(36-2)17(13)39-5)21(31)27-29-23(33)19(43-25(29)41)20-24(34)30(26(42)44-20)28-22(32)12-9-15(37-3)18(40-6)16(10-12)38-4/h7-10H,1-6H3,(H,27,31)(H,28,32)/b20-19+.
What are the key properties of 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide?
3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide has a molecular weight of 680.76 g/mol, XLogP of 2.66, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[(5E)-4-oxo-5-[4-oxo-2-sulfanylidene-3-[(3,4,5-trimethoxybenzoyl)amino]-1,3-thiazolidin-5-ylidene]-2-sulfanylidene-1,3-thiazolidin-3-yl]benzamide is sourced from PubChem (CID 6207375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).