1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid

C20H18N2O4S — CID 173213389

IUPAC1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
SMILESCC(Cc1cccc(-c2ccc(C=C3SC(=O)NC3=O)cc2)c1)NC(=O)O
InChIInChI=1S/C20H18N2O4S/c1-12(21-19(24)25)9-14-3-2-4-16(10-14)15-7-5-13(6-8-15)11-17-18(23)22-20(26)27-17/h2-8,10-12,21H,9H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyNQIRNGRCUUUTRA-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.88
Rot. Bonds5

About 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid

1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid (PubChem CID 173213389) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid.

Molecular Properties

Compound Name1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
PubChem CID173213389
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
SMILESCC(Cc1cccc(-c2ccc(C=C3SC(=O)NC3=O)cc2)c1)NC(=O)O
InChIInChI=1S/C20H18N2O4S/c1-12(21-19(24)25)9-14-3-2-4-16(10-14)15-7-5-13(6-8-15)11-17-18(23)22-20(26)27-17/h2-8,10-12,21H,9H2,1H3,(H,24,25)(H,22,23,26)
InChIKeyNQIRNGRCUUUTRA-UHFFFAOYSA-N
XLogP3.88
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
CID 87953838
N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide
CID 87953513
[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl N-tert-butyl-N-propylcarbamate
CID 90726055
5-[[4-(4-ethylphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 141228477
N-[[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-3,4-diethoxy-N-methylbenzamide
CID 86591260
2-[3-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]propanoic acid
CID 43829040
2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid
CID 173049515
(5Z)-5-[[4-(3,4-difluorophenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 25067903
(5Z)-5-[[4-(4-phenoxyphenyl)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 168664662
[(2S)-1-[3-[(1S)-1-aminoethyl]phenyl]propan-2-yl]carbamic acid
CID 68872391
[2-(acetyloxymethyl)-3-[[5-[3-[[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenoxy]methyl]phenyl]-6-methyl-2-pyridinyl]oxy]propyl] acetate
CID 143796625
1-(3-prop-1-en-2-ylphenyl)propan-2-ylcarbamic acid
CID 70165401

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid?
The IUPAC name of 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid (CID 173213389) is 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid.
What is the SMILES notation for 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid?
The canonical SMILES for 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid is CC(Cc1cccc(-c2ccc(C=C3SC(=O)NC3=O)cc2)c1)NC(=O)O.
What is the InChIKey of 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid?
The InChIKey is NQIRNGRCUUUTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-12(21-19(24)25)9-14-3-2-4-16(10-14)15-7-5-13(6-8-15)11-17-18(23)22-20(26)27-17/h2-8,10-12,21H,9H2,1H3,(H,24,25)(H,22,23,26).
What are the key properties of 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid?
1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid has a molecular weight of 382.44 g/mol, XLogP of 3.88, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid is sourced from PubChem (CID 173213389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).