2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide

C18H16ClN3O5S3 — CID 127032267

IUPAC2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide
SMILESCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClN3O5S3/c1-2-3-16(29-18-20-14-10-11(19)4-9-15(14)28-18)17(23)21-30(26,27)13-7-5-12(6-8-13)22(24)25/h4-10,16H,2-3H2,1H3,(H,21,23)
InChIKeyBEIQSAXXWHREFS-UHFFFAOYSA-N
MW486.00 g/mol
LogP4.62
Rot. Bonds8

About 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide

2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide (PubChem CID 127032267) has the molecular formula C18H16ClN3O5S3 and a molecular weight of 486.00 g/mol. Its IUPAC name is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide.

Molecular Properties

Compound Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide
PubChem CID127032267
Molecular FormulaC18H16ClN3O5S3
Molecular Weight486.00 g/mol
Exact Mass484.99
IUPAC Name2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide
SMILESCCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H16ClN3O5S3/c1-2-3-16(29-18-20-14-10-11(19)4-9-15(14)28-18)17(23)21-30(26,27)13-7-5-12(6-8-13)22(24)25/h4-10,16H,2-3H2,1H3,(H,21,23)
InChIKeyBEIQSAXXWHREFS-UHFFFAOYSA-N
XLogP4.62
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.00
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide?
The IUPAC name of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide (CID 127032267) is 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide.
What is the SMILES notation for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide?
The canonical SMILES for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide is CCCC(Sc1nc2cc(Cl)ccc2s1)C(=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide?
The InChIKey is BEIQSAXXWHREFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O5S3/c1-2-3-16(29-18-20-14-10-11(19)4-9-15(14)28-18)17(23)21-30(26,27)13-7-5-12(6-8-13)22(24)25/h4-10,16H,2-3H2,1H3,(H,21,23).
What are the key properties of 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide?
2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide has a molecular weight of 486.00 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-1,3-benzothiazol-2-yl)sulfanyl]-N-(4-nitrophenyl)sulfonylpentanamide is sourced from PubChem (CID 127032267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).