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

C19H17Cl2N2OPS — CID 51394550

IUPAC2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESO=[P@](Nc1cccc(Cl)c1Cl)(c1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H17Cl2N2OPS/c20-14-9-6-11-16(18(14)21)23-25(24,13-7-2-1-3-8-13)19-22-15-10-4-5-12-17(15)26-19/h1-3,6-9,11H,4-5,10,12H2,(H,23,24)/t25-/m1/s1
InChIKeyVQVPEUAQZBQEJR-RUZDIDTESA-N
MW423.31 g/mol
LogP5.67
Rot. Bonds4

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

2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (PubChem CID 51394550) has the molecular formula C19H17Cl2N2OPS and a molecular weight of 423.31 g/mol. Its IUPAC name is 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.

Molecular Properties

Compound Name2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
PubChem CID51394550
Molecular FormulaC19H17Cl2N2OPS
Molecular Weight423.31 g/mol
Exact Mass422.02
IUPAC Name2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESO=[P@](Nc1cccc(Cl)c1Cl)(c1ccccc1)c1nc2c(s1)CCCC2
InChIInChI=1S/C19H17Cl2N2OPS/c20-14-9-6-11-16(18(14)21)23-25(24,13-7-2-1-3-8-13)19-22-15-10-4-5-12-17(15)26-19/h1-3,6-9,11H,4-5,10,12H2,(H,23,24)/t25-/m1/s1
InChIKeyVQVPEUAQZBQEJR-RUZDIDTESA-N
XLogP5.67
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.31
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The IUPAC name of 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (CID 51394550) is 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.
What is the SMILES notation for 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The canonical SMILES for 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is O=[P@](Nc1cccc(Cl)c1Cl)(c1ccccc1)c1nc2c(s1)CCCC2.
What is the InChIKey of 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The InChIKey is VQVPEUAQZBQEJR-RUZDIDTESA-N. The full InChI is InChI=1S/C19H17Cl2N2OPS/c20-14-9-6-11-16(18(14)21)23-25(24,13-7-2-1-3-8-13)19-22-15-10-4-5-12-17(15)26-19/h1-3,6-9,11H,4-5,10,12H2,(H,23,24)/t25-/m1/s1.
What are the key properties of 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline has a molecular weight of 423.31 g/mol, XLogP of 5.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is sourced from PubChem (CID 51394550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).