N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

C16H13N3O4S2 — CID 1318889

IUPACN-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H13N3O4S2/c1-23-12-4-2-3-10(7-12)17-15(20)9-24-16-18-13-6-5-11(19(21)22)8-14(13)25-16/h2-8H,9H2,1H3,(H,17,20)
InChIKeyGULIWBYRQYUNOY-UHFFFAOYSA-N
MW375.43 g/mol
LogP3.94
Rot. Bonds6

About N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide

N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (PubChem CID 1318889) has the molecular formula C16H13N3O4S2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
PubChem CID1318889
Molecular FormulaC16H13N3O4S2
Molecular Weight375.43 g/mol
Exact Mass375.03
IUPAC NameN-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide
SMILESCOc1cccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1
InChIInChI=1S/C16H13N3O4S2/c1-23-12-4-2-3-10(7-12)17-15(20)9-24-16-18-13-6-5-11(19(21)22)8-14(13)25-16/h2-8H,9H2,1H3,(H,17,20)
InChIKeyGULIWBYRQYUNOY-UHFFFAOYSA-N
XLogP3.94
TPSA94.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide (CID 1318889) is N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is COc1cccc(NC(=O)CSc2nc3ccc([N+](=O)[O-])cc3s2)c1.
What is the InChIKey of N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
The InChIKey is GULIWBYRQYUNOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O4S2/c1-23-12-4-2-3-10(7-12)17-15(20)9-24-16-18-13-6-5-11(19(21)22)8-14(13)25-16/h2-8H,9H2,1H3,(H,17,20).
What are the key properties of N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide?
N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide has a molecular weight of 375.43 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxyphenyl)-2-[(6-nitro-1,3-benzothiazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 1318889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).