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

C17H16ClN5O3S2 — CID 35158334

IUPACmethyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)n1
InChIInChI=1S/C17H16ClN5O3S2/c1-23-15(11-5-3-4-6-12(11)18)21-22-17(23)28-9-13(24)20-16-19-10(8-27-16)7-14(25)26-2/h3-6,8H,7,9H2,1-2H3,(H,19,20,24)
InChIKeyVLYYBMRBNMQXBZ-UHFFFAOYSA-N
MW437.93 g/mol
LogP3.04
Rot. Bonds7

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

methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 35158334) has the molecular formula C17H16ClN5O3S2 and a molecular weight of 437.93 g/mol. Its IUPAC name is methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID35158334
Molecular FormulaC17H16ClN5O3S2
Molecular Weight437.93 g/mol
Exact Mass437.04
IUPAC Namemethyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)n1
InChIInChI=1S/C17H16ClN5O3S2/c1-23-15(11-5-3-4-6-12(11)18)21-22-17(23)28-9-13(24)20-16-19-10(8-27-16)7-14(25)26-2/h3-6,8H,7,9H2,1-2H3,(H,19,20,24)
InChIKeyVLYYBMRBNMQXBZ-UHFFFAOYSA-N
XLogP3.04
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

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Related Compounds

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
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
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 2042261
methyl 2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 19728096
ethyl 2-[2-[[2-[[5-(5-bromofuran-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19724560
ethyl 2-[2-[[2-[[4-methyl-5-(5-methylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 19717575
N-(2-benzylphenyl)-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41224060
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-[[4-methyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1021309
methyl 2-[2-[[2-[(4-phenyl-5-piperidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 35193108
ethyl 2-[2-[[2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 8787099
N-[(2-chlorophenyl)methyl]-2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7690563
2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanothiophen-2-yl)acetamide
CID 7690351

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate (CID 35158334) is methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)CSc2nnc(-c3ccccc3Cl)n2C)n1.
What is the InChIKey of methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is VLYYBMRBNMQXBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN5O3S2/c1-23-15(11-5-3-4-6-12(11)18)21-22-17(23)28-9-13(24)20-16-19-10(8-27-16)7-14(25)26-2/h3-6,8H,7,9H2,1-2H3,(H,19,20,24).
What are the key properties of methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 437.93 g/mol, XLogP of 3.04, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[2-[[5-(2-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 35158334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).