ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate

C16H19IN2O2S — CID 168985808

IUPACethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate
SMILESCCCN(c1nc(C(=O)OCC)cs1)c1cc(I)ccc1C
InChIInChI=1S/C16H19IN2O2S/c1-4-8-19(14-9-12(17)7-6-11(14)3)16-18-13(10-22-16)15(20)21-5-2/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyQQOMQZRQKFCEGJ-UHFFFAOYSA-N
MW430.31 g/mol
LogP4.78
Rot. Bonds6

About ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate

ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate (PubChem CID 168985808) has the molecular formula C16H19IN2O2S and a molecular weight of 430.31 g/mol. Its IUPAC name is ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate
PubChem CID168985808
Molecular FormulaC16H19IN2O2S
Molecular Weight430.31 g/mol
Exact Mass430.02
IUPAC Nameethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate
SMILESCCCN(c1nc(C(=O)OCC)cs1)c1cc(I)ccc1C
InChIInChI=1S/C16H19IN2O2S/c1-4-8-19(14-9-12(17)7-6-11(14)3)16-18-13(10-22-16)15(20)21-5-2/h6-7,9-10H,4-5,8H2,1-3H3
InChIKeyQQOMQZRQKFCEGJ-UHFFFAOYSA-N
XLogP4.78
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.31
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[cyclopropylmethyl(propyl)amino]-1,3-thiazole-4-carboxylate
CID 80569174
ethyl 2-[methyl(propan-2-yl)amino]-1,3-thiazole-4-carboxylate
CID 80567825
ethyl 2-(N-carbamoyl-5-cyclopropyl-2-methylanilino)-1,3-thiazole-4-carboxylate
CID 68798931
ethyl 2-[3-(dimethylamino)-4-methylanilino]-1,3-thiazole-4-carboxylate
CID 115379577
ethyl 2-(5-bromo-2-methyl-N-propylanilino)-1,3-oxazole-4-carboxylate
CID 168985682
ethyl 2-[5-(3-iodoanilino)-2-methylanilino]-1,3-thiazole-4-carboxylate
CID 174489557
ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-methylamino]-1,3-thiazole-4-carboxylate
CID 155592739
ethyl 2-[benzamido-(2-chloroacetyl)amino]-1,3-thiazole-4-carboxylate
CID 4874446
ethyl 2-(2-cyano-N-methylanilino)-1,3-thiazole-4-carboxylate
CID 80569603
ethyl 2-[(6-chloro-5-methylpyridazin-3-yl)-(2,2-dimethoxyethyl)amino]-1,3-thiazole-4-carboxylate
CID 155592818
ethyl 2-[ethyl-[(6-methyl-2-pyridinyl)methyl]amino]-1,3-thiazole-4-carboxylate
CID 80568795
ethyl 2-[3-[methyl(propan-2-yl)amino]propylamino]-1,3-thiazole-4-carboxylate
CID 106044654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate?
The IUPAC name of ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate (CID 168985808) is ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate.
What is the SMILES notation for ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate?
The canonical SMILES for ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate is CCCN(c1nc(C(=O)OCC)cs1)c1cc(I)ccc1C.
What is the InChIKey of ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate?
The InChIKey is QQOMQZRQKFCEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19IN2O2S/c1-4-8-19(14-9-12(17)7-6-11(14)3)16-18-13(10-22-16)15(20)21-5-2/h6-7,9-10H,4-5,8H2,1-3H3.
What are the key properties of ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate?
ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate has a molecular weight of 430.31 g/mol, XLogP of 4.78, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-iodo-2-methyl-N-propylanilino)-1,3-thiazole-4-carboxylate is sourced from PubChem (CID 168985808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).