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

C14H16N3O3PS — CID 11864683

IUPACN-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline
SMILESC[P@](=O)(Nc1cccc([N+](=O)[O-])c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H16N3O3PS/c1-21(20,14-15-12-7-2-3-8-13(12)22-14)16-10-5-4-6-11(9-10)17(18)19/h4-6,9H,2-3,7-8H2,1H3,(H,16,20)/t21-/m1/s1
InChIKeyLHPVJFKFEOASAG-OAQYLSRUSA-N
MW337.34 g/mol
LogP3.58
Rot. Bonds4

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

N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline (PubChem CID 11864683) has the molecular formula C14H16N3O3PS and a molecular weight of 337.34 g/mol. Its IUPAC name is N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline.

Molecular Properties

Compound NameN-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline
PubChem CID11864683
Molecular FormulaC14H16N3O3PS
Molecular Weight337.34 g/mol
Exact Mass337.06
IUPAC NameN-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline
SMILESC[P@](=O)(Nc1cccc([N+](=O)[O-])c1)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H16N3O3PS/c1-21(20,14-15-12-7-2-3-8-13(12)22-14)16-10-5-4-6-11(9-10)17(18)19/h4-6,9H,2-3,7-8H2,1H3,(H,16,20)/t21-/m1/s1
InChIKeyLHPVJFKFEOASAG-OAQYLSRUSA-N
XLogP3.58
TPSA85.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
4-iodo-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 2312759
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]pyridin-2-amine
CID 27331649
potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate
CID 23722120
2-(methylamino)-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 16962208
N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
CID 97332599
2-methoxy-5-nitro-N-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)benzamide
CID 25476125
CID 58015538
CID 58015538
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
CID 61208190
1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
CID 19676539
N-(cyclododecylideneamino)-3-nitroaniline
CID 4035355
[1-(3-nitroanilino)-1-oxopropan-2-yl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 4676158

Frequently Asked Questions

What is the IUPAC name of N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline?
The IUPAC name of N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline (CID 11864683) is N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline.
What is the SMILES notation for N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline?
The canonical SMILES for N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline is C[P@](=O)(Nc1cccc([N+](=O)[O-])c1)c1nc2c(s1)CCCC2.
What is the InChIKey of N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline?
The InChIKey is LHPVJFKFEOASAG-OAQYLSRUSA-N. The full InChI is InChI=1S/C14H16N3O3PS/c1-21(20,14-15-12-7-2-3-8-13(12)22-14)16-10-5-4-6-11(9-10)17(18)19/h4-6,9H,2-3,7-8H2,1H3,(H,16,20)/t21-/m1/s1.
What are the key properties of N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline?
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline has a molecular weight of 337.34 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline is sourced from PubChem (CID 11864683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).