N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

C18H19N3O2S4 — CID 171625399

IUPACN-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1sc(SN2CCSCC2)cc1NC(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C18H19N3O2S4/c1-12-14(10-17(25-12)27-20-6-8-24-9-7-20)19-16(22)11-21-18(23)13-4-2-3-5-15(13)26-21/h2-5,10H,6-9,11H2,1H3,(H,19,22)
InChIKeyIHOVTSNITCFBKI-UHFFFAOYSA-N
MW437.64 g/mol
LogP4.13
Rot. Bonds5

About N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide

N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (PubChem CID 171625399) has the molecular formula C18H19N3O2S4 and a molecular weight of 437.64 g/mol. Its IUPAC name is N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.

Molecular Properties

Compound NameN-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
PubChem CID171625399
Molecular FormulaC18H19N3O2S4
Molecular Weight437.64 g/mol
Exact Mass437.04
IUPAC NameN-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide
SMILESCc1sc(SN2CCSCC2)cc1NC(=O)Cn1sc2ccccc2c1=O
InChIInChI=1S/C18H19N3O2S4/c1-12-14(10-17(25-12)27-20-6-8-24-9-7-20)19-16(22)11-21-18(23)13-4-2-3-5-15(13)26-21/h2-5,10H,6-9,11H2,1H3,(H,19,22)
InChIKeyIHOVTSNITCFBKI-UHFFFAOYSA-N
XLogP4.13
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.64
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The IUPAC name of N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide (CID 171625399) is N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide.
What is the SMILES notation for N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The canonical SMILES for N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is Cc1sc(SN2CCSCC2)cc1NC(=O)Cn1sc2ccccc2c1=O.
What is the InChIKey of N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
The InChIKey is IHOVTSNITCFBKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S4/c1-12-14(10-17(25-12)27-20-6-8-24-9-7-20)19-16(22)11-21-18(23)13-4-2-3-5-15(13)26-21/h2-5,10H,6-9,11H2,1H3,(H,19,22).
What are the key properties of N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide?
N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide has a molecular weight of 437.64 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-5-thiomorpholin-4-ylsulfanylthiophen-3-yl)-2-(3-oxo-1,2-benzothiazol-2-yl)acetamide is sourced from PubChem (CID 171625399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).