N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride

C18H16Cl2FN3O2S — CID 154874937

IUPACN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride
SMILESCl.O=C(CCl)NCc1ccc(CNC(=O)c2cccc3cnsc23)c(F)c1
InChIInChI=1S/C18H15ClFN3O2S.ClH/c19-7-16(24)21-8-11-4-5-12(15(20)6-11)9-22-18(25)14-3-1-2-13-10-23-26-17(13)14;/h1-6,10H,7-9H2,(H,21,24)(H,22,25);1H
InChIKeyKWNWMVNHGYXPFT-UHFFFAOYSA-N
MW428.32 g/mol
LogP3.64
Rot. Bonds6

About N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride

N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride (PubChem CID 154874937) has the molecular formula C18H16Cl2FN3O2S and a molecular weight of 428.32 g/mol. Its IUPAC name is N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride
PubChem CID154874937
Molecular FormulaC18H16Cl2FN3O2S
Molecular Weight428.32 g/mol
Exact Mass427.03
IUPAC NameN-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride
SMILESCl.O=C(CCl)NCc1ccc(CNC(=O)c2cccc3cnsc23)c(F)c1
InChIInChI=1S/C18H15ClFN3O2S.ClH/c19-7-16(24)21-8-11-4-5-12(15(20)6-11)9-22-18(25)14-3-1-2-13-10-23-26-17(13)14;/h1-6,10H,7-9H2,(H,21,24)(H,22,25);1H
InChIKeyKWNWMVNHGYXPFT-UHFFFAOYSA-N
XLogP3.64
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-4-propan-2-ylthiadiazole-5-carboxamide
CID 154874876
2-chloro-N-[(1-fluoronaphthalen-2-yl)methyl]acetamide
CID 166415097
N-[(4-chloro-2-fluorophenyl)methyl]-2-(4-chlorophenyl)acetamide
CID 166226019
2-chloro-N-[(3,4-dichlorophenyl)methyl]acetamide
CID 3460813
N-[2-[[2-(4-chlorophenyl)acetyl]amino]ethyl]naphthalene-1-carboxamide
CID 108573158
3-amino-2-chloro-N-[(3,4-difluorophenyl)methyl]benzamide
CID 115930472
2-chloro-N-[(4-fluorophenyl)methyl]acetamide
CID 2303709
N-[(3,4-difluorophenyl)methyl]-2-phenylacetamide
CID 110781029
N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-2-oxo-6-propan-2-ylpiperidine-3-carboxamide
CID 167892618
N-[(2-fluorophenyl)methyl]-2-naphthalen-2-ylacetamide
CID 8870478
2-(4-chlorophenyl)-N-[(3-fluorophenyl)methyl]acetamide
CID 47161047
3-bromo-2-chloro-N-[(2,4-difluorophenyl)methyl]benzamide
CID 103985523

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride?
The IUPAC name of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride (CID 154874937) is N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride.
What is the SMILES notation for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride?
The canonical SMILES for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride is Cl.O=C(CCl)NCc1ccc(CNC(=O)c2cccc3cnsc23)c(F)c1.
What is the InChIKey of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride?
The InChIKey is KWNWMVNHGYXPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClFN3O2S.ClH/c19-7-16(24)21-8-11-4-5-12(15(20)6-11)9-22-18(25)14-3-1-2-13-10-23-26-17(13)14;/h1-6,10H,7-9H2,(H,21,24)(H,22,25);1H.
What are the key properties of N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride?
N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride has a molecular weight of 428.32 g/mol, XLogP of 3.64, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(2-chloroacetyl)amino]methyl]-2-fluorophenyl]methyl]-1,2-benzothiazole-7-carboxamide;hydrochloride is sourced from PubChem (CID 154874937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).