methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

C21H19ClN4O5S — CID 3263367

IUPACmethyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-25-19(29)16(11-17(27)23-15-9-5-13(6-10-15)20(30)31-2)26(21(25)32)24-18(28)12-3-7-14(22)8-4-12/h3-10,16H,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyQUTQQFRMXXRBBC-UHFFFAOYSA-N
MW474.93 g/mol
LogP2.23
Rot. Bonds6

About methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate

methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 3263367) has the molecular formula C21H19ClN4O5S and a molecular weight of 474.93 g/mol. Its IUPAC name is methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID3263367
Molecular FormulaC21H19ClN4O5S
Molecular Weight474.93 g/mol
Exact Mass474.08
IUPAC Namemethyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClN4O5S/c1-25-19(29)16(11-17(27)23-15-9-5-13(6-10-15)20(30)31-2)26(21(25)32)24-18(28)12-3-7-14(22)8-4-12/h3-10,16H,11H2,1-2H3,(H,23,27)(H,24,28)
InChIKeyQUTQQFRMXXRBBC-UHFFFAOYSA-N
XLogP2.23
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.93
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-(4-chlorophenyl)-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 4518808
4-chloro-N-[(5S)-3-methyl-5-[2-(methylamino)-2-oxoethyl]-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1345897
4-chloro-N-[(5S)-5-[2-(ethylamino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263299
4-chloro-N-[(5S)-5-[2-(2-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1263183
N-[5-[2-(4-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]cyclopropanecarboxamide
CID 19584823
4-bromo-N-[(5R)-5-[2-(3-chloroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 1046458
methyl 4-[[2-[3-[(4-bromobenzoyl)amino]-5-oxo-1-phenyl-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 5079824
4-chloro-N-[3-(4-chlorophenyl)-4-oxo-5-[2-oxo-2-(4-propoxyanilino)ethyl]-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 4577828
methyl 4-[[2-[3-(2-methoxy-2-oxoethyl)-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 23740522
2,4-dichloro-N-[5-[2-(4-fluoroanilino)-2-oxoethyl]-3-methyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]benzamide
CID 19585042
methyl 4-[[2-[(4R)-3-benzyl-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate
CID 40591736
N-[(5R)-5-[2-(4-chloroanilino)-2-oxoethyl]-3-ethyl-4-oxo-2-sulfanylideneimidazolidin-1-yl]pyridine-4-carboxamide
CID 40927258

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate (CID 3263367) is methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is COC(=O)c1ccc(NC(=O)CC2C(=O)N(C)C(=S)N2NC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is QUTQQFRMXXRBBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN4O5S/c1-25-19(29)16(11-17(27)23-15-9-5-13(6-10-15)20(30)31-2)26(21(25)32)24-18(28)12-3-7-14(22)8-4-12/h3-10,16H,11H2,1-2H3,(H,23,27)(H,24,28).
What are the key properties of methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 474.93 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-[(4-chlorobenzoyl)amino]-1-methyl-5-oxo-2-sulfanylideneimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 3263367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).