ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

C14H13IN2O3S — CID 26266801

IUPACethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(I)cc2)nc1C
InChIInChI=1S/C14H13IN2O3S/c1-3-20-13(19)11-8(2)16-14(21-11)17-12(18)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeySLDWAOBSKQFEJM-UHFFFAOYSA-N
MW416.24 g/mol
LogP3.49
Rot. Bonds4

About ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 26266801) has the molecular formula C14H13IN2O3S and a molecular weight of 416.24 g/mol. Its IUPAC name is ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID26266801
Molecular FormulaC14H13IN2O3S
Molecular Weight416.24 g/mol
Exact Mass415.97
IUPAC Nameethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(I)cc2)nc1C
InChIInChI=1S/C14H13IN2O3S/c1-3-20-13(19)11-8(2)16-14(21-11)17-12(18)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,17,18)
InChIKeySLDWAOBSKQFEJM-UHFFFAOYSA-N
XLogP3.49
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.24
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(4-ethylsulfanylbenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 7579199
ethyl 4-methyl-2-[(6-methylpyridine-3-carbonyl)amino]-1,3-thiazole-5-carboxylate
CID 18149014
ethyl 4-methyl-2-[[4-(pentanoylamino)benzoyl]amino]-1,3-thiazole-5-carboxylate
CID 17256973
ethyl 2-[(3-chloro-4-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1047479
ethyl 4-methyl-2-[(4-pyrrolidin-1-ylsulfonylbenzoyl)amino]-1,3-thiazole-5-carboxylate
CID 26266832
ethyl 2-(ethoxycarbonylamino)-4-methyl-1,3-thiazole-5-carboxylate
CID 897799
ethyl 2-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 5159977
ethyl 2-[(5-bromopyridine-3-carbonyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1126047
ethyl 2-[(4-chlorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2281451
ethyl 2-[(4-fluorobenzoyl)carbamothioylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 2282070
ethyl 2-[(3-bromo-4-ethoxy-5-methoxybenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 4817060
ethyl 2-[[4-[butyl(ethyl)sulfamoyl]benzoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 3263875

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 26266801) is ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(I)cc2)nc1C.
What is the InChIKey of ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is SLDWAOBSKQFEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13IN2O3S/c1-3-20-13(19)11-8(2)16-14(21-11)17-12(18)9-4-6-10(15)7-5-9/h4-7H,3H2,1-2H3,(H,16,17,18).
What are the key properties of ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 416.24 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-iodobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 26266801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).