2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C13H11N7O3S2 — CID 57171395

IUPAC2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESNC(N)=NCc1nc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIInChI=1S/C13H11N7O3S2/c14-12(15)16-4-10-17-8(5-24-10)11(21)19-13-18-7-2-1-6(20(22)23)3-9(7)25-13/h1-3,5H,4H2,(H4,14,15,16)(H,18,19,21)
InChIKeyGVYIEOZVRKXDEA-UHFFFAOYSA-N
MW377.41 g/mol
LogP1.69
Rot. Bonds5

About 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 57171395) has the molecular formula C13H11N7O3S2 and a molecular weight of 377.41 g/mol. Its IUPAC name is 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID57171395
Molecular FormulaC13H11N7O3S2
Molecular Weight377.41 g/mol
Exact Mass377.04
IUPAC Name2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESNC(N)=NCc1nc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cs1
InChIInChI=1S/C13H11N7O3S2/c14-12(15)16-4-10-17-8(5-24-10)11(21)19-13-18-7-2-1-6(20(22)23)3-9(7)25-13/h1-3,5H,4H2,(H4,14,15,16)(H,18,19,21)
InChIKeyGVYIEOZVRKXDEA-UHFFFAOYSA-N
XLogP1.69
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide;methanesulfonic acid
CID 172724800
2-anilino-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 30860152
N-(6-nitro-1,3-benzothiazol-2-yl)-2-[4-(trifluoromethoxy)anilino]-1,3-thiazole-4-carboxamide
CID 16955308
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(pyridin-2-ylamino)-1,3-thiazole-4-carboxamide
CID 90509854
N-(6-nitro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 693354
4-ethyl-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 2991104
N-(6-nitro-1,3-benzothiazol-2-yl)-2-(4-nitrophenyl)acetamide
CID 3636961
2-[(6-nitro-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 7329698
4-cyano-N-(6-nitro-1,3-benzothiazol-2-yl)benzamide
CID 4984782
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-(aminomethyl)-N-(2-fluoro-4-nitrophenyl)-1,3-thiazole-4-carboxamide
CID 66377693
1-[(2R)-2-hydroxypropyl]-3-(6-nitro-1,3-benzothiazol-2-yl)urea
CID 58681279

Frequently Asked Questions

What is the IUPAC name of 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 57171395) is 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is NC(N)=NCc1nc(C(=O)Nc2nc3ccc([N+](=O)[O-])cc3s2)cs1.
What is the InChIKey of 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is GVYIEOZVRKXDEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N7O3S2/c14-12(15)16-4-10-17-8(5-24-10)11(21)19-13-18-7-2-1-6(20(22)23)3-9(7)25-13/h1-3,5H,4H2,(H4,14,15,16)(H,18,19,21).
What are the key properties of 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 377.41 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(diaminomethylideneamino)methyl]-N-(6-nitro-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 57171395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).