2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

C21H21ClN4O3S2 — CID 1303635

IUPAC2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIInChI=1S/C21H21ClN4O3S2/c1-13(27)23-15-2-4-17-19(11-15)31-21(25-17)30-12-20(28)24-14-3-5-18(16(22)10-14)26-6-8-29-9-7-26/h2-5,10-11H,6-9,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyPTWCPRKIFCTWQM-UHFFFAOYSA-N
MW477.01 g/mol
LogP4.48
Rot. Bonds6

About 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide

2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (PubChem CID 1303635) has the molecular formula C21H21ClN4O3S2 and a molecular weight of 477.01 g/mol. Its IUPAC name is 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
PubChem CID1303635
Molecular FormulaC21H21ClN4O3S2
Molecular Weight477.01 g/mol
Exact Mass476.07
IUPAC Name2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
SMILESCC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1
InChIInChI=1S/C21H21ClN4O3S2/c1-13(27)23-15-2-4-17-19(11-15)31-21(25-17)30-12-20(28)24-14-3-5-18(16(22)10-14)26-6-8-29-9-7-26/h2-5,10-11H,6-9,12H2,1H3,(H,23,27)(H,24,28)
InChIKeyPTWCPRKIFCTWQM-UHFFFAOYSA-N
XLogP4.48
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.01
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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
1-(2-Amino-1,3-benzothiazol-6-yl)-3-(4-chlorophenyl)-1-(2-morpholin-4-ylethyl)urea
CID 162383198
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-(1,3-benzothiazol-2-ylsulfanyl)-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide
CID 1315290
2-[(6-amino-1,3-benzothiazol-2-yl)sulfanyl]-N-[3-chloro-4-(morpholin-4-yl)phenyl]acetamide
CID 1869309
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
2-(1,3-benzothiazol-2-ylthio)-N-[2-chloro-5-(4-morpholinylsulfonyl)phenyl]acetamide
CID 4392091
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4678076
3-Chloro-N-(2-{[2-(morpholin-4-YL)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-YL)benzamide
CID 16015526
2-Methyl-N-(2-{[2-(morpholin-4-YL)-2-oxoethyl]sulfanyl}-1,3-benzothiazol-6-YL)propanamide
CID 16015466

Frequently Asked Questions

What is the IUPAC name of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The IUPAC name of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide (CID 1303635) is 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide.
What is the SMILES notation for 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The canonical SMILES for 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is CC(=O)Nc1ccc2nc(SCC(=O)Nc3ccc(N4CCOCC4)c(Cl)c3)sc2c1.
What is the InChIKey of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
The InChIKey is PTWCPRKIFCTWQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3S2/c1-13(27)23-15-2-4-17-19(11-15)31-21(25-17)30-12-20(28)24-14-3-5-18(16(22)10-14)26-6-8-29-9-7-26/h2-5,10-11H,6-9,12H2,1H3,(H,23,27)(H,24,28).
What are the key properties of 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide?
2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide has a molecular weight of 477.01 g/mol, XLogP of 4.48, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-acetamido-1,3-benzothiazol-2-yl)sulfanyl]-N-(3-chloro-4-morpholin-4-ylphenyl)acetamide is sourced from PubChem (CID 1303635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).