2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one

C20H25ClN2O3S2 — CID 3264099

IUPAC2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one
SMILESCN(C)Cc1ccc(CSCCN2C(=O)CCSC2c2cc(Cl)ccc2O)o1
InChIInChI=1S/C20H25ClN2O3S2/c1-22(2)12-15-4-5-16(26-15)13-27-10-8-23-19(25)7-9-28-20(23)17-11-14(21)3-6-18(17)24/h3-6,11,20,24H,7-10,12-13H2,1-2H3
InChIKeyGKXMCMVLIOCWFZ-UHFFFAOYSA-N
MW441.02 g/mol
LogP4.60
Rot. Bonds8

About 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one

2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one (PubChem CID 3264099) has the molecular formula C20H25ClN2O3S2 and a molecular weight of 441.02 g/mol. Its IUPAC name is 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one.

Molecular Properties

Compound Name2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one
PubChem CID3264099
Molecular FormulaC20H25ClN2O3S2
Molecular Weight441.02 g/mol
Exact Mass440.10
IUPAC Name2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one
SMILESCN(C)Cc1ccc(CSCCN2C(=O)CCSC2c2cc(Cl)ccc2O)o1
InChIInChI=1S/C20H25ClN2O3S2/c1-22(2)12-15-4-5-16(26-15)13-27-10-8-23-19(25)7-9-28-20(23)17-11-14(21)3-6-18(17)24/h3-6,11,20,24H,7-10,12-13H2,1-2H3
InChIKeyGKXMCMVLIOCWFZ-UHFFFAOYSA-N
XLogP4.60
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.02
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one?
The IUPAC name of 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one (CID 3264099) is 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one.
What is the SMILES notation for 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one?
The canonical SMILES for 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one is CN(C)Cc1ccc(CSCCN2C(=O)CCSC2c2cc(Cl)ccc2O)o1.
What is the InChIKey of 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one?
The InChIKey is GKXMCMVLIOCWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O3S2/c1-22(2)12-15-4-5-16(26-15)13-27-10-8-23-19(25)7-9-28-20(23)17-11-14(21)3-6-18(17)24/h3-6,11,20,24H,7-10,12-13H2,1-2H3.
What are the key properties of 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one?
2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one has a molecular weight of 441.02 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-hydroxyphenyl)-3-[2-[[5-[(dimethylamino)methyl]furan-2-yl]methylsulfanyl]ethyl]-1,3-thiazinan-4-one is sourced from PubChem (CID 3264099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).