N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide

C18H17N5OS — CID 44533738

IUPACN-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)Cc3ccccc3)c2)cs1
InChIInChI=1S/C18H17N5OS/c19-17(20)23-18-22-15(11-25-18)13-7-4-8-14(10-13)21-16(24)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,21,24)(H4,19,20,22,23)
InChIKeyVRBYTRUEIZDLCF-UHFFFAOYSA-N
MW351.44 g/mol
LogP2.90
Rot. Bonds5

About N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide

N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide (PubChem CID 44533738) has the molecular formula C18H17N5OS and a molecular weight of 351.44 g/mol. Its IUPAC name is N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide
PubChem CID44533738
Molecular FormulaC18H17N5OS
Molecular Weight351.44 g/mol
Exact Mass351.12
IUPAC NameN-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)Cc3ccccc3)c2)cs1
InChIInChI=1S/C18H17N5OS/c19-17(20)23-18-22-15(11-25-18)13-7-4-8-14(10-13)21-16(24)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,21,24)(H4,19,20,22,23)
InChIKeyVRBYTRUEIZDLCF-UHFFFAOYSA-N
XLogP2.90
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.44
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide?
The IUPAC name of N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide (CID 44533738) is N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide.
What is the SMILES notation for N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide?
The canonical SMILES for N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide is NC(N)=Nc1nc(-c2cccc(NC(=O)Cc3ccccc3)c2)cs1.
What is the InChIKey of N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide?
The InChIKey is VRBYTRUEIZDLCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5OS/c19-17(20)23-18-22-15(11-25-18)13-7-4-8-14(10-13)21-16(24)9-12-5-2-1-3-6-12/h1-8,10-11H,9H2,(H,21,24)(H4,19,20,22,23).
What are the key properties of N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide?
N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide has a molecular weight of 351.44 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 44533738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).