N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide

C21H14ClFN4O2S — CID 122185874

IUPACN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccc(F)cc4)c3)cc2s1
InChIInChI=1S/C21H14ClFN4O2S/c1-11(28)25-21-27-16-7-4-13(9-18(16)30-21)14-8-17(19(22)24-10-14)26-20(29)12-2-5-15(23)6-3-12/h2-10H,1H3,(H,26,29)(H,25,27,28)
InChIKeyDRJZUAZDYUBLQP-UHFFFAOYSA-N
MW440.89 g/mol
LogP5.36
Rot. Bonds4

About N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide

N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide (PubChem CID 122185874) has the molecular formula C21H14ClFN4O2S and a molecular weight of 440.89 g/mol. Its IUPAC name is N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide
PubChem CID122185874
Molecular FormulaC21H14ClFN4O2S
Molecular Weight440.89 g/mol
Exact Mass440.05
IUPAC NameN-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide
SMILESCC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccc(F)cc4)c3)cc2s1
InChIInChI=1S/C21H14ClFN4O2S/c1-11(28)25-21-27-16-7-4-13(9-18(16)30-21)14-8-17(19(22)24-10-14)26-20(29)12-2-5-15(23)6-3-12/h2-10H,1H3,(H,26,29)(H,25,27,28)
InChIKeyDRJZUAZDYUBLQP-UHFFFAOYSA-N
XLogP5.36
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.89
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
(1s,2s)-2-{4-[(Dimethylamino)methyl]phenyl}-N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]cyclopropanecarboxamide
CID 71777716
N-(2-chloro-6-methylphenyl)-2-[[4-(morpholin-4-ylmethyl)-2-pyridinyl]amino]-1,3-benzothiazole-6-carboxamide
CID 44320829
N-(2-chloro-6-methylphenyl)-2-[[4-[[4-(methylamino)piperazin-1-yl]methyl]-2-pyridinyl]amino]-1,3-benzothiazole-6-carboxamide
CID 44321361
N-[6-[6-chloro-5-[[2-(trifluoromethyl)phenyl]sulfonylamino]-3-pyridinyl]-1,3-benzothiazol-2-yl]acetamide
CID 51354878

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide?
The IUPAC name of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide (CID 122185874) is N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide.
What is the SMILES notation for N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide?
The canonical SMILES for N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide is CC(=O)Nc1nc2ccc(-c3cnc(Cl)c(NC(=O)c4ccc(F)cc4)c3)cc2s1.
What is the InChIKey of N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide?
The InChIKey is DRJZUAZDYUBLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClFN4O2S/c1-11(28)25-21-27-16-7-4-13(9-18(16)30-21)14-8-17(19(22)24-10-14)26-20(29)12-2-5-15(23)6-3-12/h2-10H,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]-4-fluorobenzamide?
N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-chloro-3-pyridinyl]-4-fluorobenzamide has a molecular weight of 440.89 g/mol, XLogP of 5.36, 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]-4-fluorobenzamide is sourced from PubChem (CID 122185874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).