2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

C20H20ClN3O4S3 — CID 3409332

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H20ClN3O4S3/c1-13(29-20-23-17-11-14(21)5-6-18(17)30-20)19(25)22-15-3-2-4-16(12-15)31(26,27)24-7-9-28-10-8-24/h2-6,11-13H,7-10H2,1H3,(H,22,25)
InChIKeyRFBPLZZVEFTOML-UHFFFAOYSA-N
MW498.05 g/mol
LogP4.09
Rot. Bonds6

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (PubChem CID 3409332) has the molecular formula C20H20ClN3O4S3 and a molecular weight of 498.05 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
PubChem CID3409332
Molecular FormulaC20H20ClN3O4S3
Molecular Weight498.05 g/mol
Exact Mass497.03
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide
SMILESCC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C20H20ClN3O4S3/c1-13(29-20-23-17-11-14(21)5-6-18(17)30-20)19(25)22-15-3-2-4-16(12-15)31(26,27)24-7-9-28-10-8-24/h2-6,11-13H,7-10H2,1H3,(H,22,25)
InChIKeyRFBPLZZVEFTOML-UHFFFAOYSA-N
XLogP4.09
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.05
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide (CID 3409332) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is CC(Sc1nc2cc(Cl)ccc2s1)C(=O)Nc1cccc(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
The InChIKey is RFBPLZZVEFTOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O4S3/c1-13(29-20-23-17-11-14(21)5-6-18(17)30-20)19(25)22-15-3-2-4-16(12-15)31(26,27)24-7-9-28-10-8-24/h2-6,11-13H,7-10H2,1H3,(H,22,25).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide has a molecular weight of 498.05 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)propanamide is sourced from PubChem (CID 3409332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).