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

C15H17N3O2S — CID 97332599

IUPACN-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
SMILESC[C@H]1CCc2nc(CNc3cccc([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C15H17N3O2S/c1-10-5-6-13-14(7-10)21-15(17-13)9-16-11-3-2-4-12(8-11)18(19)20/h2-4,8,10,16H,5-7,9H2,1H3/t10-/m0/s1
InChIKeyARLYBIIAERYYCM-JTQLQIEISA-N
MW303.39 g/mol
LogP3.79
Rot. Bonds4

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

N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline (PubChem CID 97332599) has the molecular formula C15H17N3O2S and a molecular weight of 303.39 g/mol. Its IUPAC name is N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
PubChem CID97332599
Molecular FormulaC15H17N3O2S
Molecular Weight303.39 g/mol
Exact Mass303.10
IUPAC NameN-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline
SMILESC[C@H]1CCc2nc(CNc3cccc([N+](=O)[O-])c3)sc2C1
InChIInChI=1S/C15H17N3O2S/c1-10-5-6-13-14(7-10)21-15(17-13)9-16-11-3-2-4-12(8-11)18(19)20/h2-4,8,10,16H,5-7,9H2,1H3/t10-/m0/s1
InChIKeyARLYBIIAERYYCM-JTQLQIEISA-N
XLogP3.79
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 53.79
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'}

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Related Compounds

1-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)thiourea
CID 19676539
4-methyl-1-[(3-nitroanilino)methyl]cyclohexan-1-ol
CID 65118172
N-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]-4-(tetrazol-1-yl)aniline
CID 167773767
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-nitroaniline
CID 54883766
7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 20999340
(7S)-7-methyl-N-(3-nitrophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 1412544
N-[(6S)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(3-nitroanilino)acetamide
CID 37473521
(7S)-7-methyl-2-[(1S)-1-(3-nitroanilino)ethyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 9023005
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
CID 61208190
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)methyl]urea
CID 166368105
(7S)-7-methyl-4-[(3-nitrophenyl)methoxy]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine
CID 7999643

Frequently Asked Questions

What is the IUPAC name of N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline?
The IUPAC name of N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline (CID 97332599) is N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline.
What is the SMILES notation for N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline?
The canonical SMILES for N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline is C[C@H]1CCc2nc(CNc3cccc([N+](=O)[O-])c3)sc2C1.
What is the InChIKey of N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline?
The InChIKey is ARLYBIIAERYYCM-JTQLQIEISA-N. The full InChI is InChI=1S/C15H17N3O2S/c1-10-5-6-13-14(7-10)21-15(17-13)9-16-11-3-2-4-12(8-11)18(19)20/h2-4,8,10,16H,5-7,9H2,1H3/t10-/m0/s1.
What are the key properties of N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline?
N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline has a molecular weight of 303.39 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(6S)-6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]methyl]-3-nitroaniline is sourced from PubChem (CID 97332599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).