2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide

C16H13N3O4S2 — CID 3783354

IUPAC2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13N3O4S2/c20-13-6-5-11(19(22)23)7-10(13)8-17-15(21)9-24-16-18-12-3-1-2-4-14(12)25-16/h1-7,20H,8-9H2,(H,17,21)
InChIKeyFZSMWYUHAAXUMS-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.32
Rot. Bonds6

About 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide

2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide (PubChem CID 3783354) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide
PubChem CID3783354
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC Name2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide
SMILESO=C(CSc1nc2ccccc2s1)NCc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C16H13N3O4S2/c20-13-6-5-11(19(22)23)7-10(13)8-17-15(21)9-24-16-18-12-3-1-2-4-14(12)25-16/h1-7,20H,8-9H2,(H,17,21)
InChIKeyFZSMWYUHAAXUMS-UHFFFAOYSA-N
XLogP3.32
TPSA105.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide?
The IUPAC name of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide (CID 3783354) is 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide.
What is the SMILES notation for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide?
The canonical SMILES for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide is O=C(CSc1nc2ccccc2s1)NCc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide?
The InChIKey is FZSMWYUHAAXUMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c20-13-6-5-11(19(22)23)7-10(13)8-17-15(21)9-24-16-18-12-3-1-2-4-14(12)25-16/h1-7,20H,8-9H2,(H,17,21).
What are the key properties of 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide?
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzothiazol-2-ylsulfanyl)-N-[(2-hydroxy-5-nitrophenyl)methyl]acetamide is sourced from PubChem (CID 3783354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).