N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate

C17H13N2O4S- — CID 22341438

IUPACN-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate
SMILESO=C([O-])Nc1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C17H14N2O4S/c20-15-14(24-17(23)19-15)8-10-4-6-11(7-5-10)12-2-1-3-13(9-12)18-16(21)22/h1-7,9,14,18H,8H2,(H,21,22)(H,19,20,23)/p-1
InChIKeyPSUFHGLXFQNTQR-UHFFFAOYSA-M
MW341.37 g/mol
LogP2.00
Rot. Bonds4

About N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate

N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate (PubChem CID 22341438) has the molecular formula C17H13N2O4S- and a molecular weight of 341.37 g/mol. Its IUPAC name is N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate.

Molecular Properties

Compound NameN-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate
PubChem CID22341438
Molecular FormulaC17H13N2O4S-
Molecular Weight341.37 g/mol
Exact Mass341.06
IUPAC NameN-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate
SMILESO=C([O-])Nc1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1
InChIInChI=1S/C17H14N2O4S/c20-15-14(24-17(23)19-15)8-10-4-6-11(7-5-10)12-2-1-3-13(9-12)18-16(21)22/h1-7,9,14,18H,8H2,(H,21,22)(H,19,20,23)/p-1
InChIKeyPSUFHGLXFQNTQR-UHFFFAOYSA-M
XLogP2.00
TPSA98.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-phenylcarbamic acid
CID 22341418
N-[2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]ethyl]-3-phenylpropanamide
CID 22341528
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methyl-4-phenylbenzamide
CID 10029218
2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]-N-methyl-N-phenylacetamide
CID 10159792
2-(3-chlorophenyl)-N-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]acetamide
CID 139774309
2-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]nonanoic acid
CID 22341530
5-[(4-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 12830996
5-[(4-bromophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 11403417
5-[[4-[3-(3,5-dimethoxyphenyl)phenoxy]phenyl]methyl]-1,3-thiazolidine-2,4-dione
CID 10216720
3-cyclopentyl-N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-N-methylpropanamide
CID 11408335
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]methyl]-3-hydroxy-N-methylnaphthalene-2-carboxamide
CID 10368570
2-[(5S)-2,4-dioxo-1,3-thiazolidin-5-yl]-N-(3-hydroxyphenyl)acetamide
CID 7066089

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate?
The IUPAC name of N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate (CID 22341438) is N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate.
What is the SMILES notation for N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate?
The canonical SMILES for N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate is O=C([O-])Nc1cccc(-c2ccc(CC3SC(=O)NC3=O)cc2)c1.
What is the InChIKey of N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate?
The InChIKey is PSUFHGLXFQNTQR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H14N2O4S/c20-15-14(24-17(23)19-15)8-10-4-6-11(7-5-10)12-2-1-3-13(9-12)18-16(21)22/h1-7,9,14,18H,8H2,(H,21,22)(H,19,20,23)/p-1.
What are the key properties of N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate?
N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate has a molecular weight of 341.37 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenyl]phenyl]carbamate is sourced from PubChem (CID 22341438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).