3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

C15H15N3O4S3 — CID 18832108

IUPAC3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)Nc2ncc([N+](=O)[O-])s2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C15H15N3O4S3/c1-8-11-9(3-2-4-15(11)23-5-6-24-15)22-12(8)13(19)17-14-16-7-10(25-14)18(20)21/h7H,2-6H2,1H3,(H,16,17,19)
InChIKeyJEDDDCSTXNIHAR-UHFFFAOYSA-N
MW397.50 g/mol
LogP4.17
Rot. Bonds3

About 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide

3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (PubChem CID 18832108) has the molecular formula C15H15N3O4S3 and a molecular weight of 397.50 g/mol. Its IUPAC name is 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.

Molecular Properties

Compound Name3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
PubChem CID18832108
Molecular FormulaC15H15N3O4S3
Molecular Weight397.50 g/mol
Exact Mass397.02
IUPAC Name3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
SMILESCc1c(C(=O)Nc2ncc([N+](=O)[O-])s2)oc2c1C1(CCC2)SCCS1
InChIInChI=1S/C15H15N3O4S3/c1-8-11-9(3-2-4-15(11)23-5-6-24-15)22-12(8)13(19)17-14-16-7-10(25-14)18(20)21/h7H,2-6H2,1H3,(H,16,17,19)
InChIKeyJEDDDCSTXNIHAR-UHFFFAOYSA-N
XLogP4.17
TPSA98.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.17
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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Related Compounds

3'-methyl-N-(4-nitrophenyl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832199
2,4-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)-1,3-oxazole-5-carboxamide
CID 7113449
3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832161
N-(3-methoxyphenyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832131
N-butyl-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832150
3'-methyl-N-[3-(trifluoromethyl)phenyl]spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide
CID 18832196
N'-(4-fluorobenzoyl)-3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbohydrazide
CID 18832218
5-methyl-N-(5-nitro-1,3-thiazol-2-yl)-1,2-oxazole-4-carboxamide
CID 45086935
3-fluoro-2-methyl-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 175919780
5-nitro-N-(5-nitro-1,3-thiazol-2-yl)furan-2-carboxamide
CID 3749457
N-(5-nitro-1,3-thiazol-2-yl)oxolane-2-carboxamide
CID 2948518
S-(1,3-benzothiazol-2-yl) 3'-methylspiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carbothioate
CID 18832256

Frequently Asked Questions

What is the IUPAC name of 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The IUPAC name of 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide (CID 18832108) is 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide.
What is the SMILES notation for 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The canonical SMILES for 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is Cc1c(C(=O)Nc2ncc([N+](=O)[O-])s2)oc2c1C1(CCC2)SCCS1.
What is the InChIKey of 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
The InChIKey is JEDDDCSTXNIHAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O4S3/c1-8-11-9(3-2-4-15(11)23-5-6-24-15)22-12(8)13(19)17-14-16-7-10(25-14)18(20)21/h7H,2-6H2,1H3,(H,16,17,19).
What are the key properties of 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide?
3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3'-methyl-N-(5-nitro-1,3-thiazol-2-yl)spiro[1,3-dithiolane-2,4'-6,7-dihydro-5H-1-benzofuran]-2'-carboxamide is sourced from PubChem (CID 18832108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).