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

C19H18ClN3O4S3 — CID 4678076

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18ClN3O4S3/c20-13-4-5-17-16(10-13)22-19(29-17)28-12-18(24)21-14-2-1-3-15(11-14)30(25,26)23-6-8-27-9-7-23/h1-5,10-11H,6-9,12H2,(H,21,24)
InChIKeyVMXVUPGZFSEFDH-UHFFFAOYSA-N
MW484.02 g/mol
LogP3.70
Rot. Bonds6

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

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (PubChem CID 4678076) has the molecular formula C19H18ClN3O4S3 and a molecular weight of 484.02 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
PubChem CID4678076
Molecular FormulaC19H18ClN3O4S3
Molecular Weight484.02 g/mol
Exact Mass483.01
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
SMILESO=C(CSc1nc2cc(Cl)ccc2s1)Nc1cccc(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C19H18ClN3O4S3/c20-13-4-5-17-16(10-13)22-19(29-17)28-12-18(24)21-14-2-1-3-15(11-14)30(25,26)23-6-8-27-9-7-23/h1-5,10-11H,6-9,12H2,(H,21,24)
InChIKeyVMXVUPGZFSEFDH-UHFFFAOYSA-N
XLogP3.70
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.02
LogP ≤ 53.70
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)acetamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide (CID 4678076) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide is O=C(CSc1nc2cc(Cl)ccc2s1)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)acetamide?
The InChIKey is VMXVUPGZFSEFDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN3O4S3/c20-13-4-5-17-16(10-13)22-19(29-17)28-12-18(24)21-14-2-1-3-15(11-14)30(25,26)23-6-8-27-9-7-23/h1-5,10-11H,6-9,12H2,(H,21,24).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide has a molecular weight of 484.02 g/mol, XLogP of 3.70, 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)acetamide is sourced from PubChem (CID 4678076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).