N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

C14H8N4O3S3 — CID 4110990

IUPACN-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCc1nc2c(ccc3nc(NC(=O)c4ccc([N+](=O)[O-])s4)sc32)s1
InChIInChI=1S/C14H8N4O3S3/c1-6-15-11-8(22-6)3-2-7-12(11)24-14(16-7)17-13(19)9-4-5-10(23-9)18(20)21/h2-5H,1H3,(H,16,17,19)
InChIKeyNGCIBXOFOOSZHV-UHFFFAOYSA-N
MW376.44 g/mol
LogP4.44
Rot. Bonds3

About N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide

N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (PubChem CID 4110990) has the molecular formula C14H8N4O3S3 and a molecular weight of 376.44 g/mol. Its IUPAC name is N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
PubChem CID4110990
Molecular FormulaC14H8N4O3S3
Molecular Weight376.44 g/mol
Exact Mass375.98
IUPAC NameN-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide
SMILESCc1nc2c(ccc3nc(NC(=O)c4ccc([N+](=O)[O-])s4)sc32)s1
InChIInChI=1S/C14H8N4O3S3/c1-6-15-11-8(22-6)3-2-7-12(11)24-14(16-7)17-13(19)9-4-5-10(23-9)18(20)21/h2-5H,1H3,(H,16,17,19)
InChIKeyNGCIBXOFOOSZHV-UHFFFAOYSA-N
XLogP4.44
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.44
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

(3aR,7aR)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide
CID 41056954
(3aR,7aS)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitro-3a,7a-dihydro-1-benzothiophene-2-carboxamide
CID 41056952
4-fluoro-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 3426312
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)pyridine-3-carboxamide
CID 121082936
(E)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 6156088
1-(3,5-dimethylphenyl)-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 121080529
N-(5-amino-1,3,4-thiadiazol-2-yl)-5-nitrothiophene-2-carboxamide
CID 114033605
1-[2-(dimethylamino)ethyl]-3-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)urea
CID 71549283
4-[cyclopentyl(methyl)sulfamoyl]-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)benzamide
CID 43947317
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-5-nitrothiophene-2-carboxamide
CID 2412130
2-(4-ethoxyphenyl)-N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)acetamide
CID 8719702
N-hydroxy-5-nitrothiophene-2-carboxamide
CID 103601594

Frequently Asked Questions

What is the IUPAC name of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The IUPAC name of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide (CID 4110990) is N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide.
What is the SMILES notation for N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The canonical SMILES for N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is Cc1nc2c(ccc3nc(NC(=O)c4ccc([N+](=O)[O-])s4)sc32)s1.
What is the InChIKey of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
The InChIKey is NGCIBXOFOOSZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O3S3/c1-6-15-11-8(22-6)3-2-7-12(11)24-14(16-7)17-13(19)9-4-5-10(23-9)18(20)21/h2-5H,1H3,(H,16,17,19).
What are the key properties of N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide?
N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide has a molecular weight of 376.44 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methyl-[1,3]thiazolo[5,4-e][1,3]benzothiazol-2-yl)-5-nitrothiophene-2-carboxamide is sourced from PubChem (CID 4110990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).