2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C14H14N6O2S2 — CID 15050531

IUPAC2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1C
InChIInChI=1S/C14H14N6O2S2/c1-6-8(22-2)3-4-9-10(6)18-14(24-9)19-11(21)7-5-23-13(17-7)20-12(15)16/h3-5H,1-2H3,(H,18,19,21)(H4,15,16,17,20)
InChIKeyCSDIYRJMJDYCGZ-UHFFFAOYSA-N
MW362.44 g/mol
LogP2.23
Rot. Bonds4

About 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 15050531) has the molecular formula C14H14N6O2S2 and a molecular weight of 362.44 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID15050531
Molecular FormulaC14H14N6O2S2
Molecular Weight362.44 g/mol
Exact Mass362.06
IUPAC Name2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESCOc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1C
InChIInChI=1S/C14H14N6O2S2/c1-6-8(22-2)3-4-9-10(6)18-14(24-9)19-11(21)7-5-23-13(17-7)20-12(15)16/h3-5H,1-2H3,(H,18,19,21)(H4,15,16,17,20)
InChIKeyCSDIYRJMJDYCGZ-UHFFFAOYSA-N
XLogP2.23
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.44
LogP ≤ 52.23
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-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
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
2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260459
2-(diaminomethylideneamino)-N-(5-ethoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050501
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45264315
2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050494
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2,5-dimethoxybenzamide
CID 16848795
N-(4,5-dimethyl-1,3-benzothiazol-2-yl)-2-methoxybenzamide
CID 5139354
N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3,5-dimethoxybenzamide
CID 2150698
2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260462
2-bromo-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-5-methoxybenzamide
CID 121081442

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 15050531) is 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is COc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1C.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is CSDIYRJMJDYCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N6O2S2/c1-6-8(22-2)3-4-9-10(6)18-14(24-9)19-11(21)7-5-23-13(17-7)20-12(15)16/h3-5H,1-2H3,(H,18,19,21)(H4,15,16,17,20).
What are the key properties of 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 362.44 g/mol, XLogP of 2.23, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).