N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide

C16H13ClN4O3S — CID 57436330

IUPACN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O3S/c17-12-6-5-10(9-13(12)21(23)24)16(22)19-8-7-18-15-11-3-1-2-4-14(11)25-20-15/h1-6,9H,7-8H2,(H,18,20)(H,19,22)
InChIKeyMXLZMKWIFFLDEM-UHFFFAOYSA-N
MW376.83 g/mol
LogP3.70
Rot. Bonds6

About N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide (PubChem CID 57436330) has the molecular formula C16H13ClN4O3S and a molecular weight of 376.83 g/mol. Its IUPAC name is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
PubChem CID57436330
Molecular FormulaC16H13ClN4O3S
Molecular Weight376.83 g/mol
Exact Mass376.04
IUPAC NameN-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide
SMILESO=C(NCCNc1nsc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H13ClN4O3S/c17-12-6-5-10(9-13(12)21(23)24)16(22)19-8-7-18-15-11-3-1-2-4-14(11)25-20-15/h1-6,9H,7-8H2,(H,18,20)(H,19,22)
InChIKeyMXLZMKWIFFLDEM-UHFFFAOYSA-N
XLogP3.70
TPSA97.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.83
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-2H-benzotriazole-5-carboxamide
CID 11856620
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
1-N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-N-propan-2-ylbenzene-1,4-dicarboxamide
CID 58726928
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-fluoro-4-(trifluoromethyl)benzamide
CID 57436450
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-[(4-benzylpiperazin-1-yl)methyl]benzamide
CID 57436332
4-chloro-3-nitro-N-(2-pyrazol-1-ylethyl)benzamide
CID 61462881
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-3-naphthalen-2-ylbenzamide
CID 57436455
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
CID 90499571
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide?
The IUPAC name of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide (CID 57436330) is N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide is O=C(NCCNc1nsc2ccccc12)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide?
The InChIKey is MXLZMKWIFFLDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O3S/c17-12-6-5-10(9-13(12)21(23)24)16(22)19-8-7-18-15-11-3-1-2-4-14(11)25-20-15/h1-6,9H,7-8H2,(H,18,20)(H,19,22).
What are the key properties of N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide?
N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide has a molecular weight of 376.83 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,2-benzothiazol-3-ylamino)ethyl]-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 57436330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).