ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C18H17Cl2N5O3S — CID 42605981

IUPACethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C
InChIInChI=1S/C18H17Cl2N5O3S/c1-4-28-17(27)15-9(2)21-18(29-15)22-16(26)14-10(3)25(24-23-14)8-11-5-6-12(19)13(20)7-11/h5-7H,4,8H2,1-3H3,(H,21,22,26)
InChIKeyDRDKOTHCNVYYAP-UHFFFAOYSA-N
MW454.34 g/mol
LogP4.14
Rot. Bonds6

About ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 42605981) has the molecular formula C18H17Cl2N5O3S and a molecular weight of 454.34 g/mol. Its IUPAC name is ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
PubChem CID42605981
Molecular FormulaC18H17Cl2N5O3S
Molecular Weight454.34 g/mol
Exact Mass453.04
IUPAC Nameethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C
InChIInChI=1S/C18H17Cl2N5O3S/c1-4-28-17(27)15-9(2)21-18(29-15)22-16(26)14-10(3)25(24-23-14)8-11-5-6-12(19)13(20)7-11/h5-7H,4,8H2,1-3H3,(H,21,22,26)
InChIKeyDRDKOTHCNVYYAP-UHFFFAOYSA-N
XLogP4.14
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.34
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The IUPAC name of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 42605981) is ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(NC(=O)c2nnn(Cc3ccc(Cl)c(Cl)c3)c2C)nc1C.
What is the InChIKey of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
The InChIKey is DRDKOTHCNVYYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3S/c1-4-28-17(27)15-9(2)21-18(29-15)22-16(26)14-10(3)25(24-23-14)8-11-5-6-12(19)13(20)7-11/h5-7H,4,8H2,1-3H3,(H,21,22,26).
What are the key properties of ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate?
ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 454.34 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 42605981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).