[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate

C36H47N5O10S — CID 118292752

IUPAC[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)N2CCS(=O)(=O)CC2)=NO1
InChIInChI=1S/C36H47N5O10S/c1-34(2,3)49-30(43)21-36(22-31(44)50-35(4,5)6)20-28(40-51-36)27-19-26(48-32(45)24-7-11-25(12-8-24)39-33(37)38)13-9-23(27)10-14-29(42)41-15-17-52(46,47)18-16-41/h7-9,11-13,19H,10,14-18,20-22H2,1-6H3,(H4,37,38,39)
InChIKeyBKBIPJHZXBRJLT-UHFFFAOYSA-N
MW741.86 g/mol
LogP3.33
Rot. Bonds11

About [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate

[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 118292752) has the molecular formula C36H47N5O10S and a molecular weight of 741.86 g/mol. Its IUPAC name is [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID118292752
Molecular FormulaC36H47N5O10S
Molecular Weight741.86 g/mol
Exact Mass741.30
IUPAC Name[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)N2CCS(=O)(=O)CC2)=NO1
InChIInChI=1S/C36H47N5O10S/c1-34(2,3)49-30(43)21-36(22-31(44)50-35(4,5)6)20-28(40-51-36)27-19-26(48-32(45)24-7-11-25(12-8-24)39-33(37)38)13-9-23(27)10-14-29(42)41-15-17-52(46,47)18-16-41/h7-9,11-13,19H,10,14-18,20-22H2,1-6H3,(H4,37,38,39)
InChIKeyBKBIPJHZXBRJLT-UHFFFAOYSA-N
XLogP3.33
TPSA219.34 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.86
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoyl]piperidine-4-carboxylic acid
CID 118292881
(2S)-2-[3-[2-[5,5-bis(carboxymethyl)-4H-1,2-oxazol-3-yl]-4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]propanoylamino]butanedioic acid
CID 118292786
[4-[3-(2-morpholin-4-yl-2-oxoethoxy)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 10602745
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120
5-(carboxymethyl)-3-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 118292863
(6-carbamimidoylnaphthalen-2-yl) 4-(diaminomethylideneamino)benzoate
CID 90435507
[4-[1-(2-morpholin-4-yl-2-oxoethoxy)-1-oxopropan-2-yl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555150
5-(carboxymethyl)-3-[3-[4-(diaminomethylideneamino)benzoyl]oxy-2-methylphenyl]-4H-1,2-oxazole-5-carboxylic acid
CID 118292789
(6-carbamimidoylnaphthalen-2-yl) 4-(2,2-dimethylpropyl)benzoate;(4-carbamimidoylphenyl) 4-(2,2-dimethylpropyl)benzoate;[4-(diaminomethylideneamino)phenyl] 4-(2,2-dimethylpropyl)benzoate
CID 158359911
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 144554287
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392

Frequently Asked Questions

What is the IUPAC name of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate (CID 118292752) is [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate is CC(C)(C)OC(=O)CC1(CC(=O)OC(C)(C)C)CC(c2cc(OC(=O)c3ccc(N=C(N)N)cc3)ccc2CCC(=O)N2CCS(=O)(=O)CC2)=NO1.
What is the InChIKey of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is BKBIPJHZXBRJLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47N5O10S/c1-34(2,3)49-30(43)21-36(22-31(44)50-35(4,5)6)20-28(40-51-36)27-19-26(48-32(45)24-7-11-25(12-8-24)39-33(37)38)13-9-23(27)10-14-29(42)41-15-17-52(46,47)18-16-41/h7-9,11-13,19H,10,14-18,20-22H2,1-6H3,(H4,37,38,39).
What are the key properties of [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate?
[3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 741.86 g/mol, XLogP of 3.33, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5,5-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-4H-1,2-oxazol-3-yl]-4-[3-(1,1-dioxo-1,4-thiazinan-4-yl)-3-oxopropyl]phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 118292752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).