[2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide

C35H34N4O7S4 — CID 158641561

IUPAC[2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)Cc2ccccc2)cs1.O=C(Nc1nc(S(=O)C2CCCCC2)cs1)c1ccccc1O
InChIInChI=1S/C19H16N2O4S2.C16H18N2O3S2/c1-13(22)25-16-10-6-5-9-15(16)18(23)21-19-20-17(11-26-19)27(24)12-14-7-3-2-4-8-14;19-13-9-5-4-8-12(13)15(20)18-16-17-14(10-22-16)23(21)11-6-2-1-3-7-11/h2-11H,12H2,1H3,(H,20,21,23);4-5,8-11,19H,1-3,6-7H2,(H,17,18,20)
InChIKeyIALISHXCGSWWSY-UHFFFAOYSA-N
MW750.95 g/mol
LogP7.17
Rot. Bonds10

About [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide

[2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide (PubChem CID 158641561) has the molecular formula C35H34N4O7S4 and a molecular weight of 750.95 g/mol. Its IUPAC name is [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide.

Molecular Properties

Compound Name[2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide
PubChem CID158641561
Molecular FormulaC35H34N4O7S4
Molecular Weight750.95 g/mol
Exact Mass750.13
IUPAC Name[2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide
SMILESCC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)Cc2ccccc2)cs1.O=C(Nc1nc(S(=O)C2CCCCC2)cs1)c1ccccc1O
InChIInChI=1S/C19H16N2O4S2.C16H18N2O3S2/c1-13(22)25-16-10-6-5-9-15(16)18(23)21-19-20-17(11-26-19)27(24)12-14-7-3-2-4-8-14;19-13-9-5-4-8-12(13)15(20)18-16-17-14(10-22-16)23(21)11-6-2-1-3-7-11/h2-11H,12H2,1H3,(H,20,21,23);4-5,8-11,19H,1-3,6-7H2,(H,17,18,20)
InChIKeyIALISHXCGSWWSY-UHFFFAOYSA-N
XLogP7.17
TPSA164.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500750.95
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[4-[(4-Fluorophenyl)methoxy]-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 56971133
5-[(4-fluorophenyl)methoxy]-2-hydroxy-N-(4-methylsulfinyl-1,3-thiazol-2-yl)benzamide
CID 56971134
(2-carbonochloridoylphenyl) acetate;dichloromethane;2-hydroxy-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzamide;4-(trifluoromethyl)-1,3-thiazol-2-amine;[2-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]carbamoyl]phenyl] acetate
CID 159481561
N-[4-(2-oxo-2H-chromen-3-yl)-1,3-thiazol-2-yl]-2-phenoxybenzamide
CID 4189236
[2-[(4-Ethylsulfonyl-5-methyl-1,3-thiazol-2-yl)carbamoyl]phenyl] 2-cyclohexylacetate
CID 25185567
[2-[(4-propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] (E)-3-phenylprop-2-enoate
CID 25186114
[2-[(4-Propan-2-ylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 50905061
[2-[(4-Ethylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 50905063
[2-[(4-Benzylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 50905065
[4-Methyl-2-[(4-methylsulfonyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 50905291
2-{[4-(Methylsulfonyl)-1,3-thiazol-2-yl]carbamoyl}phenyl acetate
CID 50908295
[4-Methyl-2-[(4-methylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate
CID 56968283

Frequently Asked Questions

What is the IUPAC name of [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide?
The IUPAC name of [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide (CID 158641561) is [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide.
What is the SMILES notation for [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide?
The canonical SMILES for [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide is CC(=O)Oc1ccccc1C(=O)Nc1nc(S(=O)Cc2ccccc2)cs1.O=C(Nc1nc(S(=O)C2CCCCC2)cs1)c1ccccc1O.
What is the InChIKey of [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide?
The InChIKey is IALISHXCGSWWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4S2.C16H18N2O3S2/c1-13(22)25-16-10-6-5-9-15(16)18(23)21-19-20-17(11-26-19)27(24)12-14-7-3-2-4-8-14;19-13-9-5-4-8-12(13)15(20)18-16-17-14(10-22-16)23(21)11-6-2-1-3-7-11/h2-11H,12H2,1H3,(H,20,21,23);4-5,8-11,19H,1-3,6-7H2,(H,17,18,20).
What are the key properties of [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide?
[2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide has a molecular weight of 750.95 g/mol, XLogP of 7.17, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-benzylsulfinyl-1,3-thiazol-2-yl)carbamoyl]phenyl] acetate;N-(4-cyclohexylsulfinyl-1,3-thiazol-2-yl)-2-hydroxybenzamide is sourced from PubChem (CID 158641561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).