N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide

C19H17Cl2N3O2S — CID 154875064

IUPACN-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(CCl)NCCN(Cc1cccc(Cl)c1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H17Cl2N3O2S/c20-11-17(25)22-8-9-24(12-13-4-3-5-14(21)10-13)19(26)18-23-15-6-1-2-7-16(15)27-18/h1-7,10H,8-9,11-12H2,(H,22,25)
InChIKeyHELOHFYQRIQFJN-UHFFFAOYSA-N
MW422.34 g/mol
LogP3.95
Rot. Bonds7

About N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide

N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide (PubChem CID 154875064) has the molecular formula C19H17Cl2N3O2S and a molecular weight of 422.34 g/mol. Its IUPAC name is N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide
PubChem CID154875064
Molecular FormulaC19H17Cl2N3O2S
Molecular Weight422.34 g/mol
Exact Mass421.04
IUPAC NameN-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide
SMILESO=C(CCl)NCCN(Cc1cccc(Cl)c1)C(=O)c1nc2ccccc2s1
InChIInChI=1S/C19H17Cl2N3O2S/c20-11-17(25)22-8-9-24(12-13-4-3-5-14(21)10-13)19(26)18-23-15-6-1-2-7-16(15)27-18/h1-7,10H,8-9,11-12H2,(H,22,25)
InChIKeyHELOHFYQRIQFJN-UHFFFAOYSA-N
XLogP3.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.34
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-[(3-chlorophenyl)methyl]acetamide
CID 8803452
1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 41435752
N'-(2-chloroacetyl)-1,3-benzothiazole-2-carbohydrazide
CID 166414706
N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-2,2-dimethyl-5-oxopyrrolidine-3-carboxamide
CID 154874985
N-(1,3-benzothiazol-2-yl)-2-[(3-chlorophenyl)methyl-methylamino]-N-ethylacetamide
CID 26604586
N-(6-chloro-1,3-benzothiazol-2-yl)-N-[2-(dimethylamino)ethyl]-1,3-benzothiazole-2-carboxamide
CID 7208073
N-benzyl-4-chloro-N-[2-[(2-chloroacetyl)amino]ethyl]bicyclo[4.2.0]octa-1(6),2,4-triene-7-carboxamide
CID 167777740
2-[(3R)-3-(1,3-benzothiazol-2-yl)piperidin-1-yl]-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 8652541
2-[1-(1,3-benzothiazol-2-yl)-2-(3-chlorophenyl)ethenyl]-1,3-benzothiazole
CID 4658351
N-benzyl-N-(7-chloro-4-methyl-1,3-benzothiazol-2-yl)-1,3-benzothiazole-2-carboxamide
CID 41115691
3-(1,3-benzothiazol-2-ylsulfanyl)-N-[2-(4-chlorophenyl)ethyl]propanamide
CID 9081806
1,3-benzothiazole-2-carbonyl(propyl)carbamic acid
CID 71072086

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The IUPAC name of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide (CID 154875064) is N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide.
What is the SMILES notation for N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The canonical SMILES for N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide is O=C(CCl)NCCN(Cc1cccc(Cl)c1)C(=O)c1nc2ccccc2s1.
What is the InChIKey of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
The InChIKey is HELOHFYQRIQFJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2S/c20-11-17(25)22-8-9-24(12-13-4-3-5-14(21)10-13)19(26)18-23-15-6-1-2-7-16(15)27-18/h1-7,10H,8-9,11-12H2,(H,22,25).
What are the key properties of N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide?
N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide has a molecular weight of 422.34 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-chloroacetyl)amino]ethyl]-N-[(3-chlorophenyl)methyl]-1,3-benzothiazole-2-carboxamide is sourced from PubChem (CID 154875064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).