methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

C18H13Cl2N7O2S — CID 156850159

IUPACmethyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2nnnn2C)s1
InChIInChI=1S/C18H13Cl2N7O2S/c1-27-16(24-25-26-27)14-13(9-5-6-11(19)12(20)8-9)22-18(30-14)23-15-10(17(28)29-2)4-3-7-21-15/h3-8H,1-2H3,(H,21,22,23)
InChIKeyJGTNATMIXFOHQH-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.23
Rot. Bonds5

About methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate

methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (PubChem CID 156850159) has the molecular formula C18H13Cl2N7O2S and a molecular weight of 462.32 g/mol. Its IUPAC name is methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
PubChem CID156850159
Molecular FormulaC18H13Cl2N7O2S
Molecular Weight462.32 g/mol
Exact Mass461.02
IUPAC Namemethyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1cccnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2nnnn2C)s1
InChIInChI=1S/C18H13Cl2N7O2S/c1-27-16(24-25-26-27)14-13(9-5-6-11(19)12(20)8-9)22-18(30-14)23-15-10(17(28)29-2)4-3-7-21-15/h3-8H,1-2H3,(H,21,22,23)
InChIKeyJGTNATMIXFOHQH-UHFFFAOYSA-N
XLogP4.23
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The IUPAC name of methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate (CID 156850159) is methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is COC(=O)c1cccnc1Nc1nc(-c2ccc(Cl)c(Cl)c2)c(-c2nnnn2C)s1.
What is the InChIKey of methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
The InChIKey is JGTNATMIXFOHQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13Cl2N7O2S/c1-27-16(24-25-26-27)14-13(9-5-6-11(19)12(20)8-9)22-18(30-14)23-15-10(17(28)29-2)4-3-7-21-15/h3-8H,1-2H3,(H,21,22,23).
What are the key properties of methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate?
methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate has a molecular weight of 462.32 g/mol, XLogP of 4.23, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(3,4-dichlorophenyl)-5-(1-methyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 156850159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).