propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate

C18H16N4O5S2 — CID 56970918

IUPACpropan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
SMILESCC(C)OC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)c2ncccn2)s1
InChIInChI=1S/C18H16N4O5S2/c1-11(2)26-18(24)27-13-7-4-3-6-12(13)15(23)22-16-21-10-14(28-16)29(25)17-19-8-5-9-20-17/h3-11H,1-2H3,(H,21,22,23)
InChIKeyNHATTZOUXUXATP-UHFFFAOYSA-N
MW432.48 g/mol
LogP3.28
Rot. Bonds6

About propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate

propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate (PubChem CID 56970918) has the molecular formula C18H16N4O5S2 and a molecular weight of 432.48 g/mol. Its IUPAC name is propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate.

Molecular Properties

Compound Namepropan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
PubChem CID56970918
Molecular FormulaC18H16N4O5S2
Molecular Weight432.48 g/mol
Exact Mass432.06
IUPAC Namepropan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
SMILESCC(C)OC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)c2ncccn2)s1
InChIInChI=1S/C18H16N4O5S2/c1-11(2)26-18(24)27-13-7-4-3-6-12(13)15(23)22-16-21-10-14(28-16)29(25)17-19-8-5-9-20-17/h3-11H,1-2H3,(H,21,22,23)
InChIKeyNHATTZOUXUXATP-UHFFFAOYSA-N
XLogP3.28
TPSA120.37 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-[(5-amino-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropyl carbonate
CID 146916166
2-methoxy-N-(5-methyl-1,3-thiazol-2-yl)benzamide
CID 803477
hydroxy-oxo-[2-[(2-propanoyloxybenzoyl)amino]-1,3-thiazol-5-yl]azanium
CID 153438149
propan-2-yl 2-(2-propan-2-yloxycarbonylphenoxy)carbonyloxybenzoate
CID 66977286
N-(5-cyclopropyl-1,3-thiazol-2-yl)-2-methoxybenzamide
CID 155951835
methyl 2-[(5-propan-2-yl-1,3-thiazol-2-yl)carbamoyl]benzoate
CID 22170596
ethyl [2-[(5-nitro-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate
CID 50908054
2-(2-propan-2-yloxycarbonyloxybenzoyl)benzenecarboperoxoic acid
CID 90214669
[2-[(5-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2,2-dimethylpropanoate
CID 25185569
2-[(2-methoxy-3-methylbenzoyl)amino]-1,3-thiazole-5-sulfinate
CID 89199512
[5-cyclopropyl-2-[(5-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-methylpropanoate
CID 56970036
2-propan-2-yloxy-N-[5-[(4-propan-2-ylphenyl)methyl]-1,3-thiazol-2-yl]benzamide
CID 4306708

Frequently Asked Questions

What is the IUPAC name of propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
The IUPAC name of propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate (CID 56970918) is propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate.
What is the SMILES notation for propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
The canonical SMILES for propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate is CC(C)OC(=O)Oc1ccccc1C(=O)Nc1ncc(S(=O)c2ncccn2)s1.
What is the InChIKey of propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
The InChIKey is NHATTZOUXUXATP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S2/c1-11(2)26-18(24)27-13-7-4-3-6-12(13)15(23)22-16-21-10-14(28-16)29(25)17-19-8-5-9-20-17/h3-11H,1-2H3,(H,21,22,23).
What are the key properties of propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate?
propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate has a molecular weight of 432.48 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl [2-[(5-pyrimidin-2-ylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] carbonate is sourced from PubChem (CID 56970918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).