methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

C17H15Cl2N5O3S — CID 42606093

IUPACmethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)n1
InChIInChI=1S/C17H15Cl2N5O3S/c1-9-15(16(26)21-17-20-11(8-28-17)6-14(25)27-2)22-23-24(9)7-10-3-4-12(18)13(19)5-10/h3-5,8H,6-7H2,1-2H3,(H,20,21,26)
InChIKeyJPSSRVRNLYNRAI-UHFFFAOYSA-N
MW440.31 g/mol
LogP3.37
Rot. Bonds6

About methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate

methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (PubChem CID 42606093) has the molecular formula C17H15Cl2N5O3S and a molecular weight of 440.31 g/mol. Its IUPAC name is methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
PubChem CID42606093
Molecular FormulaC17H15Cl2N5O3S
Molecular Weight440.31 g/mol
Exact Mass439.03
IUPAC Namemethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate
SMILESCOC(=O)Cc1csc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)n1
InChIInChI=1S/C17H15Cl2N5O3S/c1-9-15(16(26)21-17-20-11(8-28-17)6-14(25)27-2)22-23-24(9)7-10-3-4-12(18)13(19)5-10/h3-5,8H,6-7H2,1-2H3,(H,20,21,26)
InChIKeyJPSSRVRNLYNRAI-UHFFFAOYSA-N
XLogP3.37
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The IUPAC name of methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate (CID 42606093) is methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The canonical SMILES for methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is COC(=O)Cc1csc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)n1.
What is the InChIKey of methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
The InChIKey is JPSSRVRNLYNRAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N5O3S/c1-9-15(16(26)21-17-20-11(8-28-17)6-14(25)27-2)22-23-24(9)7-10-3-4-12(18)13(19)5-10/h3-5,8H,6-7H2,1-2H3,(H,20,21,26).
What are the key properties of methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate?
methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate has a molecular weight of 440.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 42606093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).