N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide

C20H18Cl2N2O4S — CID 45270080

IUPACN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1OCCO
InChIInChI=1S/C20H18Cl2N2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19(26)24-20-23-11-14(29-20)8-12-2-4-15(21)16(22)9-12/h2-5,9-11,25H,6-8H2,1H3,(H,23,24,26)
InChIKeyLPRGOUWFYMYHEJ-UHFFFAOYSA-N
MW453.35 g/mol
LogP4.67
Rot. Bonds8

About N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide

N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide (PubChem CID 45270080) has the molecular formula C20H18Cl2N2O4S and a molecular weight of 453.35 g/mol. Its IUPAC name is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide.

Molecular Properties

Compound NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
PubChem CID45270080
Molecular FormulaC20H18Cl2N2O4S
Molecular Weight453.35 g/mol
Exact Mass452.04
IUPAC NameN-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1OCCO
InChIInChI=1S/C20H18Cl2N2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19(26)24-20-23-11-14(29-20)8-12-2-4-15(21)16(22)9-12/h2-5,9-11,25H,6-8H2,1H3,(H,23,24,26)
InChIKeyLPRGOUWFYMYHEJ-UHFFFAOYSA-N
XLogP4.67
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.35
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
The IUPAC name of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide (CID 45270080) is N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide.
What is the SMILES notation for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
The canonical SMILES for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide is COc1ccc(C(=O)Nc2ncc(Cc3ccc(Cl)c(Cl)c3)s2)cc1OCCO.
What is the InChIKey of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
The InChIKey is LPRGOUWFYMYHEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N2O4S/c1-27-17-5-3-13(10-18(17)28-7-6-25)19(26)24-20-23-11-14(29-20)8-12-2-4-15(21)16(22)9-12/h2-5,9-11,25H,6-8H2,1H3,(H,23,24,26).
What are the key properties of N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide?
N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide has a molecular weight of 453.35 g/mol, XLogP of 4.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[(3,4-dichlorophenyl)methyl]-1,3-thiazol-2-yl]-3-(2-hydroxyethoxy)-4-methoxybenzamide is sourced from PubChem (CID 45270080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).