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

C20H17ClN4O4S — CID 16897633

IUPACmethyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-11-16(17(26)23-14-7-3-12(4-8-14)18(27)29-2)30-20(22-11)25-19(28)24-15-9-5-13(21)6-10-15/h3-10H,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyKSWMTYZYDGEHTJ-UHFFFAOYSA-N
MW444.90 g/mol
LogP4.79
Rot. Bonds5

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

methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (PubChem CID 16897633) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
PubChem CID16897633
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Namemethyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3ccc(Cl)cc3)nc2C)cc1
InChIInChI=1S/C20H17ClN4O4S/c1-11-16(17(26)23-14-7-3-12(4-8-14)18(27)29-2)30-20(22-11)25-19(28)24-15-9-5-13(21)6-10-15/h3-10H,1-2H3,(H,23,26)(H2,22,24,25,28)
InChIKeyKSWMTYZYDGEHTJ-UHFFFAOYSA-N
XLogP4.79
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-(4-chlorophenyl)-4-methyl-2-(phenylcarbamoylamino)-1,3-thiazole-5-carboxamide
CID 16897056
N-(3-bromophenyl)-2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897620
2-(4-chloroanilino)-N-(4-chlorophenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 53338422
2-[(4-chlorophenyl)carbamoylamino]-N-(2-methoxy-5-methylphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897658
2-[(4-chlorophenyl)carbamoylamino]-N-[(4-methoxyphenyl)methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 16897590
2-[(4-fluorophenyl)carbamoylamino]-N-(4-methoxyphenyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 16897770
N-(4-chlorophenyl)-4-methyl-2-(pyridine-4-carbonylamino)-1,3-thiazole-5-carboxamide
CID 1468155
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-naphthalen-1-yl-1,3-thiazole-5-carboxamide
CID 16897637
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-(2-methylsulfanylphenyl)-1,3-thiazole-5-carboxamide
CID 16897630
ethyl 4-[[4-methyl-2-[(3-methylphenyl)carbamoylamino]-1,3-thiazole-5-carbonyl]amino]benzoate
CID 16897206
2-[(4-chlorophenyl)carbamoylamino]-4-methyl-N-pentyl-1,3-thiazole-5-carboxamide
CID 16897605
N-(4-chlorophenyl)-2-(cyclohexanecarbonylamino)-4-methyl-1,3-thiazole-5-carboxamide
CID 1468167

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate (CID 16897633) is methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2sc(NC(=O)Nc3ccc(Cl)cc3)nc2C)cc1.
What is the InChIKey of methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
The InChIKey is KSWMTYZYDGEHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-11-16(17(26)23-14-7-3-12(4-8-14)18(27)29-2)30-20(22-11)25-19(28)24-15-9-5-13(21)6-10-15/h3-10H,1-2H3,(H,23,26)(H2,22,24,25,28).
What are the key properties of methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate?
methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate has a molecular weight of 444.90 g/mol, XLogP of 4.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4-chlorophenyl)carbamoylamino]-4-methyl-1,3-thiazole-5-carbonyl]amino]benzoate is sourced from PubChem (CID 16897633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).