ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate

C22H22N4O4S — CID 16897206

IUPACethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)cc1
InChIInChI=1S/C22H22N4O4S/c1-4-30-20(28)15-8-10-16(11-9-15)24-19(27)18-14(3)23-22(31-18)26-21(29)25-17-7-5-6-13(2)12-17/h5-12H,4H2,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyHYYDXNGUIWSWNZ-UHFFFAOYSA-N
MW438.51 g/mol
LogP4.83
Rot. Bonds6

About ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate

ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate (PubChem CID 16897206) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
PubChem CID16897206
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Nameethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)cc1
InChIInChI=1S/C22H22N4O4S/c1-4-30-20(28)15-8-10-16(11-9-15)24-19(27)18-14(3)23-22(31-18)26-21(29)25-17-7-5-6-13(2)12-17/h5-12H,4H2,1-3H3,(H,24,27)(H2,23,25,26,29)
InChIKeyHYYDXNGUIWSWNZ-UHFFFAOYSA-N
XLogP4.83
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

butyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897208
4-methyl-N-(4-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897185
N-(4-butylphenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897189
N-(3-bromophenyl)-4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897194
4-methyl-2-[(3-methylphenyl)carbamoylamino]-N-naphthalen-1-yl-1,3-thiazole-5-carboxamide
CID 16897211
4-methyl-N-(2-methylphenyl)-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carboxamide
CID 16897183
methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897633
N-(3-methoxyphenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897062
4-methyl-2-(methylamino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 110386385
4-methyl-2-(3-methylanilino)-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 53152765
2-[(2-methoxyphenyl)carbamoylamino]-4-methyl-N-(3-methylphenyl)-1,3-thiazole-5-carboxamide
CID 16897898
N-(3-bromophenyl)-2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897620

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate (CID 16897206) is ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3cccc(C)c3)nc2C)cc1.
What is the InChIKey of ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
The InChIKey is HYYDXNGUIWSWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-4-30-20(28)15-8-10-16(11-9-15)24-19(27)18-14(3)23-22(31-18)26-21(29)25-17-7-5-6-13(2)12-17/h5-12H,4H2,1-3H3,(H,24,27)(H2,23,25,26,29).
What are the key properties of ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate?
ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate has a molecular weight of 438.51 g/mol, XLogP of 4.83, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 16897206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).