2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid

C37H36N10O6S4 — CID 20618540

IUPAC2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(C(C(=O)O)N(C)c1cccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1)N(C)c1cccc(C(=O)Nc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1
InChIInChI=1S/C37H36N10O6S4/c1-44(25-12-7-15-28(19-25)53-20-38-22-9-5-13-26(17-22)46-34(54)40-41-35(46)55)29(32(49)50)30(33(51)52-3)45(2)24-11-4-8-21(16-24)31(48)39-23-10-6-14-27(18-23)47-36(56)42-43-37(47)57/h4-19,29-30,38H,20H2,1-3H3,(H,39,48)(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,49,50)
InChIKeyHTHTYXKALXWGCX-UHFFFAOYSA-N
MW845.03 g/mol
LogP6.77
Rot. Bonds15

About 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid

2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid (PubChem CID 20618540) has the molecular formula C37H36N10O6S4 and a molecular weight of 845.03 g/mol. Its IUPAC name is 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid.

Molecular Properties

Compound Name2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid
PubChem CID20618540
Molecular FormulaC37H36N10O6S4
Molecular Weight845.03 g/mol
Exact Mass844.17
IUPAC Name2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid
SMILESCOC(=O)C(C(C(=O)O)N(C)c1cccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1)N(C)c1cccc(C(=O)Nc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1
InChIInChI=1S/C37H36N10O6S4/c1-44(25-12-7-15-28(19-25)53-20-38-22-9-5-13-26(17-22)46-34(54)40-41-35(46)55)29(32(49)50)30(33(51)52-3)45(2)24-11-4-8-21(16-24)31(48)39-23-10-6-14-27(18-23)47-36(56)42-43-37(47)57/h4-19,29-30,38H,20H2,1-3H3,(H,39,48)(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,49,50)
InChIKeyHTHTYXKALXWGCX-UHFFFAOYSA-N
XLogP6.77
TPSA193.46 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500845.03
LogP ≤ 56.77
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid with MolForge

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Related Compounds

1-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]phenyl]-3,6-dihydro-2H-pyridine-2-carboxylic acid
CID 20615734
2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]iminomethoxy]-N-methylanilino]-3-hydroxy-4-oxopentanoic acid
CID 20618543
CID 59112620
CID 59112620
sodium 2-[3-[[4-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenoxy]methylamino]phenyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 58789646
3-(dimethylamino)-N-[3-[[3-[3-(dimethylamino)-2-hydroxypropoxy]benzoyl]amino]-4-methylphenyl]benzamide
CID 22291123
2-[3-[[3-(5-sulfanylidene-1H-1,2,4-triazol-4-yl)anilino]methoxy]anilino]propanoic acid
CID 20818346
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CID 58616731
N-[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]-4-(3-oxopyrazolidin-1-yl)benzamide
CID 23576896
N-[3-(carbamoylamino)phenyl]-3-[2-(dimethylamino)-2-oxoethoxy]benzamide
CID 55823894
N-[3-(4-methyl-2-oxo-1H-imidazol-3-yl)phenyl]-3-(1,3-thiazol-4-ylmethoxy)benzamide
CID 86866369
3-(dimethylamino)-N-[3-(trifluoromethoxy)phenyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid?
The IUPAC name of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid (CID 20618540) is 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid.
What is the SMILES notation for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid?
The canonical SMILES for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid is COC(=O)C(C(C(=O)O)N(C)c1cccc(OCNc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1)N(C)c1cccc(C(=O)Nc2cccc(-n3c(=S)[nH][nH]c3=S)c2)c1.
What is the InChIKey of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid?
The InChIKey is HTHTYXKALXWGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N10O6S4/c1-44(25-12-7-15-28(19-25)53-20-38-22-9-5-13-26(17-22)46-34(54)40-41-35(46)55)29(32(49)50)30(33(51)52-3)45(2)24-11-4-8-21(16-24)31(48)39-23-10-6-14-27(18-23)47-36(56)42-43-37(47)57/h4-19,29-30,38H,20H2,1-3H3,(H,39,48)(H,40,54)(H,41,55)(H,42,56)(H,43,57)(H,49,50).
What are the key properties of 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid?
2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid has a molecular weight of 845.03 g/mol, XLogP of 6.77, 15 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]anilino]methoxy]-N-methylanilino]-3-[3-[[3-[3,5-bis(sulfanylidene)-1,2,4-triazolidin-4-yl]phenyl]carbamoyl]-N-methylanilino]-4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 20618540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).