ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

C19H21N5O3S2 — CID 17270069

IUPACethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)n1
InChIInChI=1S/C19H21N5O3S2/c1-4-27-16(26)9-14-10-28-18(20-14)21-15(25)11-29-19-23-22-17(24(19)3)13-7-5-12(2)6-8-13/h5-8,10H,4,9,11H2,1-3H3,(H,20,21,25)
InChIKeyUBGJIIVHODOLGM-UHFFFAOYSA-N
MW431.54 g/mol
LogP3.08
Rot. Bonds8

About ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 17270069) has the molecular formula C19H21N5O3S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID17270069
Molecular FormulaC19H21N5O3S2
Molecular Weight431.54 g/mol
Exact Mass431.11
IUPAC Nameethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)n1
InChIInChI=1S/C19H21N5O3S2/c1-4-27-16(26)9-14-10-28-18(20-14)21-15(25)11-29-19-23-22-17(24(19)3)13-7-5-12(2)6-8-13/h5-8,10H,4,9,11H2,1-3H3,(H,20,21,25)
InChIKeyUBGJIIVHODOLGM-UHFFFAOYSA-N
XLogP3.08
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

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CID 2150757
methyl 2-[2-[[2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 35168095
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CID 655853
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CID 19716798
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CID 35158334
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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 17270069) is ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccc(C)cc3)n2C)n1.
What is the InChIKey of ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is UBGJIIVHODOLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O3S2/c1-4-27-16(26)9-14-10-28-18(20-14)21-15(25)11-29-19-23-22-17(24(19)3)13-7-5-12(2)6-8-13/h5-8,10H,4,9,11H2,1-3H3,(H,20,21,25).
What are the key properties of ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 431.54 g/mol, XLogP of 3.08, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 17270069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).