2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

C19H18ClN3O2S2 — CID 1315290

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O2S2/c20-14-11-13(5-6-16(14)23-7-9-25-10-8-23)21-18(24)12-26-19-22-15-3-1-2-4-17(15)27-19/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyDRRMWJZUIBNAAN-UHFFFAOYSA-N
MW419.96 g/mol
LogP4.52
Rot. Bonds5

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (PubChem CID 1315290) has the molecular formula C19H18ClN3O2S2 and a molecular weight of 419.96 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
PubChem CID1315290
Molecular FormulaC19H18ClN3O2S2
Molecular Weight419.96 g/mol
Exact Mass419.05
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESO=C(CSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1
InChIInChI=1S/C19H18ClN3O2S2/c20-14-11-13(5-6-16(14)23-7-9-25-10-8-23)21-18(24)12-26-19-22-15-3-1-2-4-17(15)27-19/h1-6,11H,7-10,12H2,(H,21,24)
InChIKeyDRRMWJZUIBNAAN-UHFFFAOYSA-N
XLogP4.52
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-(6-Aminobenzothiazol-2-ylthio)-1-morpholin-4-ylethan-1-one
CID 728689
2-(1,3-Benzothiazol-2-ylsulfanyl)-1-(morpholin-4-yl)ethanone
CID 660098
N-(4-Morpholinophenyl)benzo[d]thiazole-2-carboxamide
CID 900711
2-(1,3-benzothiazol-2-ylsulfanyl)-N-{1-[(4-chlorophenyl)methyl]piperidin-4-yl}acetamide
CID 10873705
2-(Benzothiazol-2-ylsulfanyl)-N-[1-(3-chloro-benzyl)-piperidin-4-yl]-acetamide
CID 10928173
2-(5-Chloro-benzothiazol-2-ylsulfanyl)-N-(tetrahydro-furan-2-ylmethyl)-acetamide
CID 551351
2-(Benzothiazol-2-ylsulfanyl)-N-(3-morpholin-4-yl-propyl)-acetamide
CID 648089
N-[2-({2-[3-chloro-4-(4-morpholinyl)anilino]-2-oxoethyl}sulfanyl)-1,3-benzothiazol-6-yl]butanamide
CID 980180
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-4-(morpholin-4-yl)phenyl]acetamide
CID 1869309
4-(1,3-benzothiazol-2-yl)-N-(4-morpholin-4-ylphenyl)butanamide
CID 2460718
2-[(5-chloro-1,3-benzothiazol-2-yl)thio]-N-[3-(4-morpholinylsulfonyl)phenyl]propanamide
CID 3409332
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(4-chloro-3-morpholin-4-ylsulfonylphenyl)acetamide
CID 3909303

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (CID 1315290) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is O=C(CSc1nc2ccccc2s1)Nc1ccc(N2CCOCC2)c(Cl)c1.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is DRRMWJZUIBNAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O2S2/c20-14-11-13(5-6-16(14)23-7-9-25-10-8-23)21-18(24)12-26-19-22-15-3-1-2-4-17(15)27-19/h1-6,11H,7-10,12H2,(H,21,24).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 419.96 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 1315290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).