N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine

C16H12N3OPS2 — CID 2311082

IUPACN-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine
SMILESO=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20)
InChIKeyYXBYBXICJONGGY-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.09
Rot. Bonds4

About N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine

N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine (PubChem CID 2311082) has the molecular formula C16H12N3OPS2 and a molecular weight of 357.40 g/mol. Its IUPAC name is N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine.

Molecular Properties

Compound NameN-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine
PubChem CID2311082
Molecular FormulaC16H12N3OPS2
Molecular Weight357.40 g/mol
Exact Mass357.02
IUPAC NameN-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine
SMILESO=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1
InChIInChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20)
InChIKeyYXBYBXICJONGGY-UHFFFAOYSA-N
XLogP4.09
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,3-Benzothiazol-2-amine, 6-fluoro-N-[4-(2-pyridinyl)-2-thiazolyl]-
CID 7086352
N,N'-bis(1,3-benzothiazol-2-yl)imidoformamide
CID 5630379
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)acetamide
CID 894110
(2Z)-2-[(2E)-(thiophen-2-ylmethylidene)hydrazinylidene]-2,3-dihydro-1,3-benzothiazole
CID 9555220
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(5-methyl-1,3-thiazol-2-yl)butanamide
CID 2102480
4-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)butanamide
CID 2124981
4-fluoro-N-(4-(pyridin-2-yl)thiazol-2-yl)benzo[d]thiazol-2-amine
CID 7086341
2-(1,3-benzothiazol-2-ylsulfanyl)-N-(1,3-thiazol-2-yl)acetamide
CID 677049
N-(1,3-benzothiazol-2-yl)-1,3-benzothiazol-2-amine
CID 894184
N-diphenylphosphoryl-1,3-benzothiazol-2-amine
CID 2311069
4-(1,3-benzothiazol-2-yl)-N-pyridin-4-yl-1,3-thiazol-2-amine
CID 44528476
4-(1,3-benzothiazol-2-yl)-N-pyridin-2-yl-1,3-thiazol-2-amine
CID 156010473

Frequently Asked Questions

What is the IUPAC name of N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine?
The IUPAC name of N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine (CID 2311082) is N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine.
What is the SMILES notation for N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine?
The canonical SMILES for N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine is O=P(Nc1nccs1)(c1ccccc1)c1nc2ccccc2s1.
What is the InChIKey of N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine?
The InChIKey is YXBYBXICJONGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N3OPS2/c20-21(12-6-2-1-3-7-12,19-15-17-10-11-22-15)16-18-13-8-4-5-9-14(13)23-16/h1-11H,(H,17,19,20).
What are the key properties of N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine?
N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine has a molecular weight of 357.40 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,3-benzothiazol-2-yl(phenyl)phosphoryl]-1,3-thiazol-2-amine is sourced from PubChem (CID 2311082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).