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

C21H15ClN4O2S — CID 122185868

IUPACN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccccc4)c3)cc2s1
InChIInChI=1S/C21H15ClN4O2S/c1-12(27)24-21-26-16-8-7-14(10-18(16)29-21)15-9-17(19(22)23-11-15)25-20(28)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,28)(H,24,26,27)
InChIKeyAMKJOZJHIFQMGK-UHFFFAOYSA-N
MW422.90 g/mol
LogP5.22
Rot. Bonds4

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

N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide (PubChem CID 122185868) has the molecular formula C21H15ClN4O2S and a molecular weight of 422.90 g/mol. Its IUPAC name is N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide.

Molecular Properties

Compound NameN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide
PubChem CID122185868
Molecular FormulaC21H15ClN4O2S
Molecular Weight422.90 g/mol
Exact Mass422.06
IUPAC NameN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccccc4)c3)cc2s1
InChIInChI=1S/C21H15ClN4O2S/c1-12(27)24-21-26-16-8-7-14(10-18(16)29-21)15-9-17(19(22)23-11-15)25-20(28)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,28)(H,24,26,27)
InChIKeyAMKJOZJHIFQMGK-UHFFFAOYSA-N
XLogP5.22
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.90
LogP ≤ 55.22
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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Related Compounds

Cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpyridin-3-yl]carbamate
CID 134203923
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
N-[6-[6-Chloro-5-[[(4-fluorophenyl)sulfonyl]amino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 50990924
N-[6-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 44623107
n-(6-(6-Chloro-5-(3-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354879
n-(6-(6-Chloro-5-(4-(trifluoromethyl)phenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354880
n-(6-(6-Chloro-5-(3-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354882
N-(6-(6-chloro-5-(4-chlorophenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51354883
n-(6-(5-(3-Tert-butylphenylsulfonamido)-6-chloropyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355171
N-(6-(6-Chloro-5-(4-tert-butylphenylsulfonamido)pyridin-3-yl)benzo[d]thiazol-2-yl)acetamide
CID 51355172
N-[2-[[5-[5-(benzenesulfonamido)-6-chloro-3-pyridinyl]-4-methyl-1,3-thiazol-2-yl]amino]-2-oxoethyl]benzamide
CID 121445752
(1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide
CID 71777716

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide?
The IUPAC name of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide (CID 122185868) is N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide.
What is the SMILES notation for N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide?
The canonical SMILES for N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccccc4)c3)cc2s1.
What is the InChIKey of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide?
The InChIKey is AMKJOZJHIFQMGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O2S/c1-12(27)24-21-26-16-8-7-14(10-18(16)29-21)15-9-17(19(22)23-11-15)25-20(28)13-5-3-2-4-6-13/h2-11H,1H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide?
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]benzamide has a molecular weight of 422.90 g/mol, XLogP of 5.22, 4 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]benzamide is sourced from PubChem (CID 122185868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).