4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid

C19H19N2O4PS — CID 46899150

IUPAC4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCOP(=O)(Nc1nc(-c2ccccc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C19H19N2O4PS/c1-12-9-10-15(13(2)11-12)26(24,25-3)21-17-16(19(22)23)27-18(20-17)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,24)(H,22,23)
InChIKeyMCIOZUCOEFNWRO-UHFFFAOYSA-N
MW402.41 g/mol
LogP4.70
Rot. Bonds6

About 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid

4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid (PubChem CID 46899150) has the molecular formula C19H19N2O4PS and a molecular weight of 402.41 g/mol. Its IUPAC name is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
PubChem CID46899150
Molecular FormulaC19H19N2O4PS
Molecular Weight402.41 g/mol
Exact Mass402.08
IUPAC Name4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
SMILESCOP(=O)(Nc1nc(-c2ccccc2)sc1C(=O)O)c1ccc(C)cc1C
InChIInChI=1S/C19H19N2O4PS/c1-12-9-10-15(13(2)11-12)26(24,25-3)21-17-16(19(22)23)27-18(20-17)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,24)(H,22,23)
InChIKeyMCIOZUCOEFNWRO-UHFFFAOYSA-N
XLogP4.70
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899072
2-[4-(1-benzofuran-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylic acid
CID 46899073
4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 46898995
methyl 2-[4-(1-benzothiophen-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate
CID 46899323
methyl 2-[4-(7-amino-5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]-4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-1,3-thiazole-5-carboxylate
CID 46899240
5-(3-chlorophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853692
5-(4-cyanophenyl)-3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]thiophene-2-carboxylic acid
CID 70853701
4-methyl-2-phenyl-N'-[2-(2,4,6-trimethylphenoxy)acetyl]-1,3-thiazole-5-carbohydrazide
CID 9418645
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-[4-(5-methylpyrazolo[1,5-a]pyrimidin-2-yl)phenyl]thiophene-2-carboxylic acid
CID 59481605
3-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-5-(4-methoxy-3-pyridinyl)thiophene-2-carboxylic acid
CID 59481849
4-[(4-chlorobenzoyl)amino]-2-phenyl-1,3-thiazole-5-carboxylic acid
CID 10126129
N-(2-bromo-4-methylphenyl)-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 27667984

Frequently Asked Questions

What is the IUPAC name of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid (CID 46899150) is 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid is COP(=O)(Nc1nc(-c2ccccc2)sc1C(=O)O)c1ccc(C)cc1C.
What is the InChIKey of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is MCIOZUCOEFNWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N2O4PS/c1-12-9-10-15(13(2)11-12)26(24,25-3)21-17-16(19(22)23)27-18(20-17)14-7-5-4-6-8-14/h4-11H,1-3H3,(H,21,24)(H,22,23).
What are the key properties of 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid?
4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 402.41 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2,4-dimethylphenyl)-methoxyphosphoryl]amino]-2-phenyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 46899150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).