4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline

C14H16IN2OPS — CID 2312759

IUPAC4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESCP(=O)(Nc1ccc(I)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H16IN2OPS/c1-19(18,17-11-8-6-10(15)7-9-11)14-16-12-4-2-3-5-13(12)20-14/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyWAQOUGANHYXRTR-UHFFFAOYSA-N
MW418.24 g/mol
LogP4.27
Rot. Bonds3

About 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline

4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (PubChem CID 2312759) has the molecular formula C14H16IN2OPS and a molecular weight of 418.24 g/mol. Its IUPAC name is 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.

Molecular Properties

Compound Name4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
PubChem CID2312759
Molecular FormulaC14H16IN2OPS
Molecular Weight418.24 g/mol
Exact Mass417.98
IUPAC Name4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESCP(=O)(Nc1ccc(I)cc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H16IN2OPS/c1-19(18,17-11-8-6-10(15)7-9-11)14-16-12-4-2-3-5-13(12)20-14/h6-9H,2-5H2,1H3,(H,17,18)
InChIKeyWAQOUGANHYXRTR-UHFFFAOYSA-N
XLogP4.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 2312046
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]naphthalen-2-amine
CID 11864598
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]pyridin-2-amine
CID 27331649
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline
CID 11864683
2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 11864595
potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate
CID 23722120
2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 51394550
N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1,3-benzothiazol-2-amine
CID 677721
2-pyridin-4-yl-4,5,6,7-tetrahydro-1,3-benzothiazole
CID 14531647
2-iodo-N,N-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)aniline
CID 90864127
5-(methylamino)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)pyridine-2-carboxamide
CID 104640589
2-bromo-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)-5-iodobenzamide
CID 103993871

Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The IUPAC name of 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (CID 2312759) is 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.
What is the SMILES notation for 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The canonical SMILES for 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is CP(=O)(Nc1ccc(I)cc1)c1nc2c(s1)CCCC2.
What is the InChIKey of 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The InChIKey is WAQOUGANHYXRTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16IN2OPS/c1-19(18,17-11-8-6-10(15)7-9-11)14-16-12-4-2-3-5-13(12)20-14/h6-9H,2-5H2,1H3,(H,17,18).
What are the key properties of 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline has a molecular weight of 418.24 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is sourced from PubChem (CID 2312759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).