ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate

C19H18IN3O2S — CID 174489557

IUPACethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cc(Nc3cccc(I)c3)ccc2C)n1
InChIInChI=1S/C19H18IN3O2S/c1-3-25-18(24)17-11-26-19(23-17)22-16-10-15(8-7-12(16)2)21-14-6-4-5-13(20)9-14/h4-11,21H,3H2,1-2H3,(H,22,23)
InChIKeyVCBXOQQZWQKVLK-UHFFFAOYSA-N
MW479.34 g/mol
LogP5.72
Rot. Bonds6

About ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate

ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate (PubChem CID 174489557) has the molecular formula C19H18IN3O2S and a molecular weight of 479.34 g/mol. Its IUPAC name is ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate
PubChem CID174489557
Molecular FormulaC19H18IN3O2S
Molecular Weight479.34 g/mol
Exact Mass479.02
IUPAC Nameethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate
SMILESCCOC(=O)c1csc(Nc2cc(Nc3cccc(I)c3)ccc2C)n1
InChIInChI=1S/C19H18IN3O2S/c1-3-25-18(24)17-11-26-19(23-17)22-16-10-15(8-7-12(16)2)21-14-6-4-5-13(20)9-14/h4-11,21H,3H2,1-2H3,(H,22,23)
InChIKeyVCBXOQQZWQKVLK-UHFFFAOYSA-N
XLogP5.72
TPSA63.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.34
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(3-ethylanilino)-1,3-thiazole-4-carboxylate
CID 113221139
ethyl 2-anilino-1,3-thiazole-4-carboxylate
CID 15053537
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577
ethyl 2-[(6-methyl-2-pyridinyl)amino]-1,3-thiazole-4-carboxylate
CID 52903989
ethyl 2-(2,6-dichloroanilino)-1,3-thiazole-4-carboxylate
CID 80568594
ethyl 2-(quinolin-6-ylamino)-1,3-thiazole-4-carboxylate
CID 80568988
ethyl 2-(3-bromo-4-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80569528
ethyl 2-(3,4-dicyanoanilino)-1,3-thiazole-4-carboxylate
CID 107794704
ethyl 2-(2,4-difluoroanilino)-1,3-thiazole-4-carboxylate
CID 112724637
ethyl 2-(2-fluoro-5-methylanilino)-1,3-thiazole-4-carboxylate
CID 78980179
ethyl 2-(4-bromo-3-methoxyanilino)-1,3-thiazole-4-carboxylate
CID 82861980
ethyl 2-(5-bromo-2-chloroanilino)-1,3-thiazole-4-carboxylate
CID 80568492

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate (CID 174489557) is ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate is CCOC(=O)c1csc(Nc2cc(Nc3cccc(I)c3)ccc2C)n1.
What is the InChIKey of ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate?
The InChIKey is VCBXOQQZWQKVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18IN3O2S/c1-3-25-18(24)17-11-26-19(23-17)22-16-10-15(8-7-12(16)2)21-14-6-4-5-13(20)9-14/h4-11,21H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate?
ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate has a molecular weight of 479.34 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 174489557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).