(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate

C16H10Cl2N2O2S — CID 3299495

IUPAC(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate
SMILESCc1sc(-c2cccnc2)nc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2O2S/c1-9-14(20-15(23-9)11-3-2-6-19-8-11)22-16(21)10-4-5-12(17)13(18)7-10/h2-8H,1H3
InChIKeyKCAVSROAUXYIFZ-UHFFFAOYSA-N
MW365.24 g/mol
LogP5.04
Rot. Bonds3

About (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate

(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate (PubChem CID 3299495) has the molecular formula C16H10Cl2N2O2S and a molecular weight of 365.24 g/mol. Its IUPAC name is (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate.

Molecular Properties

Compound Name(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate
PubChem CID3299495
Molecular FormulaC16H10Cl2N2O2S
Molecular Weight365.24 g/mol
Exact Mass363.98
IUPAC Name(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate
SMILESCc1sc(-c2cccnc2)nc1OC(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl2N2O2S/c1-9-14(20-15(23-9)11-3-2-6-19-8-11)22-16(21)10-4-5-12(17)13(18)7-10/h2-8H,1H3
InChIKeyKCAVSROAUXYIFZ-UHFFFAOYSA-N
XLogP5.04
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.24
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate?
The IUPAC name of (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate (CID 3299495) is (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate.
What is the SMILES notation for (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate?
The canonical SMILES for (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate is Cc1sc(-c2cccnc2)nc1OC(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate?
The InChIKey is KCAVSROAUXYIFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl2N2O2S/c1-9-14(20-15(23-9)11-3-2-6-19-8-11)22-16(21)10-4-5-12(17)13(18)7-10/h2-8H,1H3.
What are the key properties of (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate?
(5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate has a molecular weight of 365.24 g/mol, XLogP of 5.04, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-pyridin-3-yl-1,3-thiazol-4-yl) 3,4-dichlorobenzoate is sourced from PubChem (CID 3299495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).