2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

C14H11F3N6O2S2 — CID 15050549

IUPAC2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(F)(F)F)c2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C14H11F3N6O2S2/c1-25-7-3-2-5(14(15,16)17)9-8(7)21-13(27-9)22-10(24)6-4-26-12(20-6)23-11(18)19/h2-4H,1H3,(H,21,22,24)(H4,18,19,20,23)
InChIKeyAHBALKKNWCVPOO-UHFFFAOYSA-N
MW416.41 g/mol
LogP2.94
Rot. Bonds4

About 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide

2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 15050549) has the molecular formula C14H11F3N6O2S2 and a molecular weight of 416.41 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
PubChem CID15050549
Molecular FormulaC14H11F3N6O2S2
Molecular Weight416.41 g/mol
Exact Mass416.03
IUPAC Name2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide
SMILESCOc1ccc(C(F)(F)F)c2sc(NC(=O)c3csc(N=C(N)N)n3)nc12
InChIInChI=1S/C14H11F3N6O2S2/c1-25-7-3-2-5(14(15,16)17)9-8(7)21-13(27-9)22-10(24)6-4-26-12(20-6)23-11(18)19/h2-4H,1H3,(H,21,22,24)(H4,18,19,20,23)
InChIKeyAHBALKKNWCVPOO-UHFFFAOYSA-N
XLogP2.94
TPSA128.51 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.41
LogP ≤ 52.94
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

N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide
CID 15050541
2-(diaminomethylideneamino)-N-(4-methoxy-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050506
2-(diaminomethylideneamino)-N-(5-methoxy-4-methyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050531
N-(6-tert-butyl-1,3-benzothiazol-2-yl)-2-(diaminomethylideneamino)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45264315
2-(diaminomethylideneamino)-N-(7-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide;hydrochloride
CID 45260462
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
2-(diaminomethylideneamino)-N-(6-propyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
CID 15050494
N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-(trifluoromethyl)benzamide
CID 7192788
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-4-methoxybenzamide
CID 7172907
N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)benzamide
CID 7192494
N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-2,6-dimethoxypyrimidine-4-carboxamide
CID 43994698

Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide (CID 15050549) is 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is COc1ccc(C(F)(F)F)c2sc(NC(=O)c3csc(N=C(N)N)n3)nc12.
What is the InChIKey of 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is AHBALKKNWCVPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O2S2/c1-25-7-3-2-5(14(15,16)17)9-8(7)21-13(27-9)22-10(24)6-4-26-12(20-6)23-11(18)19/h2-4H,1H3,(H,21,22,24)(H4,18,19,20,23).
What are the key properties of 2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide?
2-(diaminomethylideneamino)-N-[4-methoxy-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 416.41 g/mol, XLogP of 2.94, 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-7-(trifluoromethyl)-1,3-benzothiazol-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).