2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

C18H14N6OS2 — CID 15050491

IUPAC2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESNC(N)=Nc1nc(C(=O)Nc2nc3ccc(-c4ccccc4)cc3s2)cs1
InChIInChI=1S/C18H14N6OS2/c19-16(20)24-17-22-13(9-26-17)15(25)23-18-21-12-7-6-11(8-14(12)27-18)10-4-2-1-3-5-10/h1-9H,(H,21,23,25)(H4,19,20,22,24)
InChIKeyLIFCQKLOEVKWPD-UHFFFAOYSA-N
MW394.49 g/mol
LogP3.58
Rot. Bonds4

About 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide

2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (PubChem CID 15050491) has the molecular formula C18H14N6OS2 and a molecular weight of 394.49 g/mol. Its IUPAC name is 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound Name2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
PubChem CID15050491
Molecular FormulaC18H14N6OS2
Molecular Weight394.49 g/mol
Exact Mass394.07
IUPAC Name2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide
SMILESNC(N)=Nc1nc(C(=O)Nc2nc3ccc(-c4ccccc4)cc3s2)cs1
InChIInChI=1S/C18H14N6OS2/c19-16(20)24-17-22-13(9-26-17)15(25)23-18-21-12-7-6-11(8-14(12)27-18)10-4-2-1-3-5-10/h1-9H,(H,21,23,25)(H4,19,20,22,24)
InChIKeyLIFCQKLOEVKWPD-UHFFFAOYSA-N
XLogP3.58
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The IUPAC name of 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide (CID 15050491) is 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide.
What is the SMILES notation for 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The canonical SMILES for 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is NC(N)=Nc1nc(C(=O)Nc2nc3ccc(-c4ccccc4)cc3s2)cs1.
What is the InChIKey of 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
The InChIKey is LIFCQKLOEVKWPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N6OS2/c19-16(20)24-17-22-13(9-26-17)15(25)23-18-21-12-7-6-11(8-14(12)27-18)10-4-2-1-3-5-10/h1-9H,(H,21,23,25)(H4,19,20,22,24).
What are the key properties of 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide?
2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide has a molecular weight of 394.49 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diaminomethylideneamino)-N-(6-phenyl-1,3-benzothiazol-2-yl)-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 15050491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).