N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

C19H17ClN4O2S2 — CID 55635903

IUPACN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C19H17ClN4O2S2/c20-11-5-6-15-13(9-11)23-18(26)16(27-15)10-17(25)21-7-8-22-19-24-12-3-1-2-4-14(12)28-19/h1-6,9,16H,7-8,10H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeyLAYSXEICNRXOJP-UHFFFAOYSA-N
MW432.96 g/mol
LogP3.98
Rot. Bonds6

About N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide

N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (PubChem CID 55635903) has the molecular formula C19H17ClN4O2S2 and a molecular weight of 432.96 g/mol. Its IUPAC name is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
PubChem CID55635903
Molecular FormulaC19H17ClN4O2S2
Molecular Weight432.96 g/mol
Exact Mass432.05
IUPAC NameN-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide
SMILESO=C(CC1Sc2ccc(Cl)cc2NC1=O)NCCNc1nc2ccccc2s1
InChIInChI=1S/C19H17ClN4O2S2/c20-11-5-6-15-13(9-11)23-18(26)16(27-15)10-17(25)21-7-8-22-19-24-12-3-1-2-4-14(12)28-19/h1-6,9,16H,7-8,10H2,(H,21,25)(H,22,24)(H,23,26)
InChIKeyLAYSXEICNRXOJP-UHFFFAOYSA-N
XLogP3.98
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.96
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide 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

2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-(3-phenoxypropyl)acetamide
CID 51286535
N-(3-aminobutyl)-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide;hydrochloride
CID 119495534
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-nitrophenyl)methyl]acetamide
CID 87019940
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[2-(dimethylamino)-2-oxoethyl]acetamide
CID 24654793
2-[(2S)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(cyclobutylmethyl)acetamide
CID 33380084
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(3-imidazol-1-ylpropyl)acetamide
CID 30944471
2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]-N-(1,3-thiazol-2-yl)acetamide
CID 40953171
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[(2-propan-2-yloxyphenyl)methyl]acetamide
CID 55951651
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 55636640
2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)-N-quinolin-8-ylacetamide
CID 24566416
methyl 2-[(2R)-6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl]acetate
CID 40591772
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-3,3-dimethylbutanamide
CID 47165966

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The IUPAC name of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide (CID 55635903) is N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide.
What is the SMILES notation for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The canonical SMILES for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is O=C(CC1Sc2ccc(Cl)cc2NC1=O)NCCNc1nc2ccccc2s1.
What is the InChIKey of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
The InChIKey is LAYSXEICNRXOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O2S2/c20-11-5-6-15-13(9-11)23-18(26)16(27-15)10-17(25)21-7-8-22-19-24-12-3-1-2-4-14(12)28-19/h1-6,9,16H,7-8,10H2,(H,21,25)(H,22,24)(H,23,26).
What are the key properties of N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide?
N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide has a molecular weight of 432.96 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzothiazol-2-ylamino)ethyl]-2-(6-chloro-3-oxo-4H-1,4-benzothiazin-2-yl)acetamide is sourced from PubChem (CID 55635903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).