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

C19H19Cl2N5O3S — CID 42606207

IUPACethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C
InChIInChI=1S/C19H19Cl2N5O3S/c1-4-29-16(27)8-15-11(3)30-19(22-15)23-18(28)17-10(2)26(25-24-17)9-12-5-6-13(20)14(21)7-12/h5-7H,4,8-9H2,1-3H3,(H,22,23,28)
InChIKeyPTSWCJHQTBDOPL-UHFFFAOYSA-N
MW468.37 g/mol
LogP4.06
Rot. Bonds7

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

ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate (PubChem CID 42606207) has the molecular formula C19H19Cl2N5O3S and a molecular weight of 468.37 g/mol. Its IUPAC name is ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate
PubChem CID42606207
Molecular FormulaC19H19Cl2N5O3S
Molecular Weight468.37 g/mol
Exact Mass467.06
IUPAC Nameethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate
SMILESCCOC(=O)Cc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C
InChIInChI=1S/C19H19Cl2N5O3S/c1-4-29-16(27)8-15-11(3)30-19(22-15)23-18(28)17-10(2)26(25-24-17)9-12-5-6-13(20)14(21)7-12/h5-7H,4,8-9H2,1-3H3,(H,22,23,28)
InChIKeyPTSWCJHQTBDOPL-UHFFFAOYSA-N
XLogP4.06
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate?
The IUPAC name of ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate (CID 42606207) is ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate?
The canonical SMILES for ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate is CCOC(=O)Cc1nc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)sc1C.
What is the InChIKey of ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate?
The InChIKey is PTSWCJHQTBDOPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5O3S/c1-4-29-16(27)8-15-11(3)30-19(22-15)23-18(28)17-10(2)26(25-24-17)9-12-5-6-13(20)14(21)7-12/h5-7H,4,8-9H2,1-3H3,(H,22,23,28).
What are the key properties of ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate?
ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate has a molecular weight of 468.37 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-5-methyl-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 42606207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).