2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide

C22H18ClN3O2S2 — CID 160978414

IUPAC2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide
SMILESCc1cc(NC(=O)C(C)c2cccc(Cl)c2)cc2sc(CC(=O)c3cscn3)nc12
InChIInChI=1S/C22H18ClN3O2S2/c1-12-6-16(25-22(28)13(2)14-4-3-5-15(23)7-14)8-19-21(12)26-20(30-19)9-18(27)17-10-29-11-24-17/h3-8,10-11,13H,9H2,1-2H3,(H,25,28)
InChIKeySZEMJUCJQZXYCB-UHFFFAOYSA-N
MW455.99 g/mol
LogP5.88
Rot. Bonds6

About 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide

2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide (PubChem CID 160978414) has the molecular formula C22H18ClN3O2S2 and a molecular weight of 455.99 g/mol. Its IUPAC name is 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide.

Molecular Properties

Compound Name2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide
PubChem CID160978414
Molecular FormulaC22H18ClN3O2S2
Molecular Weight455.99 g/mol
Exact Mass455.05
IUPAC Name2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide
SMILESCc1cc(NC(=O)C(C)c2cccc(Cl)c2)cc2sc(CC(=O)c3cscn3)nc12
InChIInChI=1S/C22H18ClN3O2S2/c1-12-6-16(25-22(28)13(2)14-4-3-5-15(23)7-14)8-19-21(12)26-20(30-19)9-18(27)17-10-29-11-24-17/h3-8,10-11,13H,9H2,1-2H3,(H,25,28)
InChIKeySZEMJUCJQZXYCB-UHFFFAOYSA-N
XLogP5.88
TPSA71.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide?
The IUPAC name of 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide (CID 160978414) is 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide.
What is the SMILES notation for 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide?
The canonical SMILES for 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide is Cc1cc(NC(=O)C(C)c2cccc(Cl)c2)cc2sc(CC(=O)c3cscn3)nc12.
What is the InChIKey of 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide?
The InChIKey is SZEMJUCJQZXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClN3O2S2/c1-12-6-16(25-22(28)13(2)14-4-3-5-15(23)7-14)8-19-21(12)26-20(30-19)9-18(27)17-10-29-11-24-17/h3-8,10-11,13H,9H2,1-2H3,(H,25,28).
What are the key properties of 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide?
2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide has a molecular weight of 455.99 g/mol, XLogP of 5.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)-N-[4-methyl-2-[2-oxo-2-(1,3-thiazol-4-yl)ethyl]-1,3-benzothiazol-6-yl]propanamide is sourced from PubChem (CID 160978414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).