3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one

C17H20ClN3OS2 — CID 170309779

IUPAC3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one
SMILESCCCSc1nc2c(n1C)C(=O)C(c1ccc(Cl)cc1)SN2CC
InChIInChI=1S/C17H20ClN3OS2/c1-4-10-23-17-19-16-13(20(17)3)14(22)15(24-21(16)5-2)11-6-8-12(18)9-7-11/h6-9,15H,4-5,10H2,1-3H3
InChIKeyNTLZJZHWXMVWEP-UHFFFAOYSA-N
MW381.95 g/mol
LogP4.99
Rot. Bonds5

About 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one

3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one (PubChem CID 170309779) has the molecular formula C17H20ClN3OS2 and a molecular weight of 381.95 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one
PubChem CID170309779
Molecular FormulaC17H20ClN3OS2
Molecular Weight381.95 g/mol
Exact Mass381.07
IUPAC Name3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one
SMILESCCCSc1nc2c(n1C)C(=O)C(c1ccc(Cl)cc1)SN2CC
InChIInChI=1S/C17H20ClN3OS2/c1-4-10-23-17-19-16-13(20(17)3)14(22)15(24-21(16)5-2)11-6-8-12(18)9-7-11/h6-9,15H,4-5,10H2,1-3H3
InChIKeyNTLZJZHWXMVWEP-UHFFFAOYSA-N
XLogP4.99
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.95
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one (CID 170309779) is 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one is CCCSc1nc2c(n1C)C(=O)C(c1ccc(Cl)cc1)SN2CC.
What is the InChIKey of 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one?
The InChIKey is NTLZJZHWXMVWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS2/c1-4-10-23-17-19-16-13(20(17)3)14(22)15(24-21(16)5-2)11-6-8-12(18)9-7-11/h6-9,15H,4-5,10H2,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one?
3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one has a molecular weight of 381.95 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-ethyl-5-methyl-6-propylsulfanylimidazo[4,5-c]thiazin-4-one is sourced from PubChem (CID 170309779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).