2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride

C15H17ClN6O2S2 — CID 45260459

IUPAC2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)Oc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1.Cl
InChIInChI=1S/C15H16N6O2S2.ClH/c1-7(2)23-8-3-4-11-9(5-8)18-15(25-11)20-12(22)10-6-24-14(19-10)21-13(16)17;/h3-7H,1-2H3,(H,18,20,22)(H4,16,17,19,21);1H
InChIKeyAUKNRUPKMOWVGU-UHFFFAOYSA-N
MW412.93 g/mol
LogP3.12
Rot. Bonds5

About 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride

2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride (PubChem CID 45260459) has the molecular formula C15H17ClN6O2S2 and a molecular weight of 412.93 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
PubChem CID45260459
Molecular FormulaC15H17ClN6O2S2
Molecular Weight412.93 g/mol
Exact Mass412.05
IUPAC Name2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
SMILESCC(C)Oc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1.Cl
InChIInChI=1S/C15H16N6O2S2.ClH/c1-7(2)23-8-3-4-11-9(5-8)18-15(25-11)20-12(22)10-6-24-14(19-10)21-13(16)17;/h3-7H,1-2H3,(H,18,20,22)(H4,16,17,19,21);1H
InChIKeyAUKNRUPKMOWVGU-UHFFFAOYSA-N
XLogP3.12
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 53.12
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-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-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050531
2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050494
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260462
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
CID 15050541
N-(1,3-benzothiazol-2-yl)-4-propan-2-yloxybenzamide
CID 833754
2-(aminomethyl)-N-(4-propan-2-yloxyphenyl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 119707103
2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
CID 15050549
2-acetamido-N-(6-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 39046251
2-amino-3-methyl-N-[5-(trifluoromethoxy)-1,3-benzothiazol-2-yl]butanamide
CID 130313053

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The IUPAC name of 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride (CID 45260459) is 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride is CC(C)Oc1ccc2sc(NC(=O)c3csc(N=C(N)N)n3)nc2c1.Cl.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
The InChIKey is AUKNRUPKMOWVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N6O2S2.ClH/c1-7(2)23-8-3-4-11-9(5-8)18-15(25-11)20-12(22)10-6-24-14(19-10)21-13(16)17;/h3-7H,1-2H3,(H,18,20,22)(H4,16,17,19,21);1H.
What are the key properties of 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride?
2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride has a molecular weight of 412.93 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(5-propan-2-yloxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 45260459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).