2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C13H12N6O2S2 — CID 15050506

IUPAC2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C13H12N6O2S2/c1-21-7-3-2-4-8-9(7)17-13(23-8)18-10(20)6-5-22-12(16-6)19-11(14)15/h2-5H,1H3,(H,17,18,20)(H4,14,15,16,19)
InChIKeyCHPBNALDDOQKLB-UHFFFAOYSA-N
MW348.41 g/mol
LogP1.92
Rot. Bonds4

About 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 15050506) has the molecular formula C13H12N6O2S2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID15050506
Molecular FormulaC13H12N6O2S2
Molecular Weight348.41 g/mol
Exact Mass348.05
IUPAC Name2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1cccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C13H12N6O2S2/c1-21-7-3-2-4-8-9(7)17-13(23-8)18-10(20)6-5-22-12(16-6)19-11(14)15/h2-5H,1H3,(H,17,18,20)(H4,14,15,16,19)
InChIKeyCHPBNALDDOQKLB-UHFFFAOYSA-N
XLogP1.92
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050531
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
CID 15050541
2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 15050549
(4-methoxy-1,3-benzothiazol-2-yl)urea
CID 22283036
4-N-(4-methoxy-1,3-benzothiazol-2-yl)benzene-1,4-dicarboxamide
CID 78797293
N-(4-methoxy-1,3-benzothiazol-2-yl)-4-methylsulfinylbenzamide
CID 78797294
N-(4-methoxy-1,3-benzothiazol-2-yl)quinoxaline-2-carboxamide
CID 17432386
methyl 2-[(4-methoxy-1,3-benzothiazol-2-yl)carbamoyl]benzoate
CID 43952140
2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260462
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45264315
2-(diaminomethylideneamino)-N-(5-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050501
2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260459

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 15050506) is 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is COc1cccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CHPBNALDDOQKLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N6O2S2/c1-21-7-3-2-4-8-9(7)17-13(23-8)18-10(20)6-5-22-12(16-6)19-11(14)15/h2-5H,1H3,(H,17,18,20)(H4,14,15,16,19).
What are the key properties of 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 348.41 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).