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

C14H15Cl2N2OPS — CID 11864595

IUPAC2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESC[P@](=O)(Nc1cc(Cl)ccc1Cl)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H15Cl2N2OPS/c1-20(19,18-12-8-9(15)6-7-10(12)16)14-17-11-4-2-3-5-13(11)21-14/h6-8H,2-5H2,1H3,(H,18,19)/t20-/m1/s1
InChIKeyMRSIKSVJDWLWLL-HXUWFJFHSA-N
MW361.23 g/mol
LogP4.97
Rot. Bonds3

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

2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (PubChem CID 11864595) has the molecular formula C14H15Cl2N2OPS and a molecular weight of 361.23 g/mol. Its IUPAC name is 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.

Molecular Properties

Compound Name2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
PubChem CID11864595
Molecular FormulaC14H15Cl2N2OPS
Molecular Weight361.23 g/mol
Exact Mass360.00
IUPAC Name2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
SMILESC[P@](=O)(Nc1cc(Cl)ccc1Cl)c1nc2c(s1)CCCC2
InChIInChI=1S/C14H15Cl2N2OPS/c1-20(19,18-12-8-9(15)6-7-10(12)16)14-17-11-4-2-3-5-13(11)21-14/h6-8H,2-5H2,1H3,(H,18,19)/t20-/m1/s1
InChIKeyMRSIKSVJDWLWLL-HXUWFJFHSA-N
XLogP4.97
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.23
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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
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
N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]-3-nitroaniline
CID 11864683
2,3-dichloro-N-[phenyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline
CID 51394550
potassium methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphinate
CID 23722120
2,5-dichloro-N-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)benzenesulfonamide
CID 3566516
4-chloro-2-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylamino)benzenecarbothioamide
CID 63520477
N-(2,5-dichlorophenyl)-2-methyl-4,5,6,7-tetrahydro-1,3-benzothiazole-6-carboxamide
CID 113202979
4-chloro-2-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylamino)benzonitrile
CID 63093228
2-amino-N-(2,5-dichlorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxamide
CID 4514007

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The IUPAC name of 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline (CID 11864595) is 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline.
What is the SMILES notation for 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The canonical SMILES for 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is C[P@](=O)(Nc1cc(Cl)ccc1Cl)c1nc2c(s1)CCCC2.
What is the InChIKey of 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
The InChIKey is MRSIKSVJDWLWLL-HXUWFJFHSA-N. The full InChI is InChI=1S/C14H15Cl2N2OPS/c1-20(19,18-12-8-9(15)6-7-10(12)16)14-17-11-4-2-3-5-13(11)21-14/h6-8H,2-5H2,1H3,(H,18,19)/t20-/m1/s1.
What are the key properties of 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline?
2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline has a molecular weight of 361.23 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-N-[methyl(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)phosphoryl]aniline is sourced from PubChem (CID 11864595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).