ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate

C14H12ClIN2O3S — CID 38937088

IUPACethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)c(I)c2)n1
InChIInChI=1S/C14H12ClIN2O3S/c1-2-21-12(19)6-9-7-22-14(17-9)18-13(20)8-3-4-10(15)11(16)5-8/h3-5,7H,2,6H2,1H3,(H,17,18,20)
InChIKeyDZESZROHXDPGKK-UHFFFAOYSA-N
MW450.69 g/mol
LogP3.76
Rot. Bonds5

About ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate (PubChem CID 38937088) has the molecular formula C14H12ClIN2O3S and a molecular weight of 450.69 g/mol. Its IUPAC name is ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate
PubChem CID38937088
Molecular FormulaC14H12ClIN2O3S
Molecular Weight450.69 g/mol
Exact Mass449.93
IUPAC Nameethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)c(I)c2)n1
InChIInChI=1S/C14H12ClIN2O3S/c1-2-21-12(19)6-9-7-22-14(17-9)18-13(20)8-3-4-10(15)11(16)5-8/h3-5,7H,2,6H2,1H3,(H,17,18,20)
InChIKeyDZESZROHXDPGKK-UHFFFAOYSA-N
XLogP3.76
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.69
LogP ≤ 53.76
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

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ethyl 2-[2-[[4-methyl-3-[(4-methylphenyl)sulfamoyl]benzoyl]amino]-1,3-thiazol-4-yl]acetate
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ethyl 2-[2-[[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
CID 1147646
ethyl 2-[2-[(1-methylpyrazole-4-carbonyl)amino]-1,3-thiazol-4-yl]acetate
CID 19474564
ethyl 2-[2-[[2-[(4-chloro-3-nitrobenzoyl)amino]-3-methylbutanoyl]amino]-1,3-thiazol-4-yl]acetate
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate (CID 38937088) is ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)c2ccc(Cl)c(I)c2)n1.
What is the InChIKey of ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is DZESZROHXDPGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClIN2O3S/c1-2-21-12(19)6-9-7-22-14(17-9)18-13(20)8-3-4-10(15)11(16)5-8/h3-5,7H,2,6H2,1H3,(H,17,18,20).
What are the key properties of ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 450.69 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-chloro-3-iodobenzoyl)amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 38937088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).