N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide

C22H17ClN4O2S — CID 122185877

IUPACN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)Cc4ccccc4)c3)cc2s1
InChIInChI=1S/C22H17ClN4O2S/c1-13(28)25-22-27-17-8-7-15(11-19(17)30-22)16-10-18(21(23)24-12-16)26-20(29)9-14-5-3-2-4-6-14/h2-8,10-12H,9H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyVQQHHCLBHNOQRQ-UHFFFAOYSA-N
MW436.92 g/mol
LogP5.15
Rot. Bonds5

About N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide

N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide (PubChem CID 122185877) has the molecular formula C22H17ClN4O2S and a molecular weight of 436.92 g/mol. Its IUPAC name is N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide
PubChem CID122185877
Molecular FormulaC22H17ClN4O2S
Molecular Weight436.92 g/mol
Exact Mass436.08
IUPAC NameN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)Cc4ccccc4)c3)cc2s1
InChIInChI=1S/C22H17ClN4O2S/c1-13(28)25-22-27-17-8-7-15(11-19(17)30-22)16-10-18(21(23)24-12-16)26-20(29)9-14-5-3-2-4-6-14/h2-8,10-12H,9H2,1H3,(H,26,29)(H,25,27,28)
InChIKeyVQQHHCLBHNOQRQ-UHFFFAOYSA-N
XLogP5.15
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.92
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide?
The IUPAC name of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide (CID 122185877) is N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide.
What is the SMILES notation for N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide?
The canonical SMILES for N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)Cc4ccccc4)c3)cc2s1.
What is the InChIKey of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide?
The InChIKey is VQQHHCLBHNOQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O2S/c1-13(28)25-22-27-17-8-7-15(11-19(17)30-22)16-10-18(21(23)24-12-16)26-20(29)9-14-5-3-2-4-6-14/h2-8,10-12H,9H2,1H3,(H,26,29)(H,25,27,28).
What are the key properties of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide?
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide has a molecular weight of 436.92 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-2-phenylacetamide is sourced from PubChem (CID 122185877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).