2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid

C17H14N2O4S2 — CID 173049515

IUPAC2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1cccc(-c2ccc(C=C3SC(=O)NC3=O)s2)c1
InChIInChI=1S/C17H14N2O4S2/c20-15-14(25-17(23)19-15)9-12-4-5-13(24-12)11-3-1-2-10(8-11)6-7-18-16(21)22/h1-5,8-9,18H,6-7H2,(H,21,22)(H,19,20,23)
InChIKeyUNADUZQOJDXDDU-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.55
Rot. Bonds5

About 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid

2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid (PubChem CID 173049515) has the molecular formula C17H14N2O4S2 and a molecular weight of 374.44 g/mol. Its IUPAC name is 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid.

Molecular Properties

Compound Name2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid
PubChem CID173049515
Molecular FormulaC17H14N2O4S2
Molecular Weight374.44 g/mol
Exact Mass374.04
IUPAC Name2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid
SMILESO=C(O)NCCc1cccc(-c2ccc(C=C3SC(=O)NC3=O)s2)c1
InChIInChI=1S/C17H14N2O4S2/c20-15-14(25-17(23)19-15)9-12-4-5-13(24-12)11-3-1-2-10(8-11)6-7-18-16(21)22/h1-5,8-9,18H,6-7H2,(H,21,22)(H,19,20,23)
InChIKeyUNADUZQOJDXDDU-UHFFFAOYSA-N
XLogP3.55
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-hydroxy-methylazanium
CID 142877896
[5-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]-2-methylphenyl]-methyl-oxoazanium
CID 58107824
1-[3-[4-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]propan-2-ylcarbamic acid
CID 173213389
2-[3-[3-(hydroxymethyl)phenyl]phenyl]ethylcarbamic acid
CID 138678237
N-[[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]methyl]-N-ethylbenzamide
CID 87953513
[3-[4-[(E)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]phenyl]phenyl]carbamic acid
CID 87953838
(5Z)-5-[[5-[5-(dimethylamino)thiophen-2-yl]thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 154615033
4-[5-[(3-benzyl-2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]benzoic acid
CID 123677295
5-[[5-(3,5-difluoro-2-hydroxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 75023402
N-benzyl-2-(2,4-dioxo-1,3-thiazolidin-5-ylidene)acetamide
CID 2905869
(5Z)-3-benzyl-5-[[5-(3-methoxyphenyl)thiophen-2-yl]methylidene]-1,3-thiazolidine-2,4-dione
CID 88888379
(5Z)-5-[[4-(3-phenylpropoxy)phenyl]methylidene]-1,3-thiazolidine-2,4-dione
CID 46836336

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
The IUPAC name of 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid (CID 173049515) is 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid.
What is the SMILES notation for 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
The canonical SMILES for 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid is O=C(O)NCCc1cccc(-c2ccc(C=C3SC(=O)NC3=O)s2)c1.
What is the InChIKey of 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
The InChIKey is UNADUZQOJDXDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O4S2/c20-15-14(25-17(23)19-15)9-12-4-5-13(24-12)11-3-1-2-10(8-11)6-7-18-16(21)22/h1-5,8-9,18H,6-7H2,(H,21,22)(H,19,20,23).
What are the key properties of 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid?
2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid has a molecular weight of 374.44 g/mol, XLogP of 3.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]thiophen-2-yl]phenyl]ethylcarbamic acid is sourced from PubChem (CID 173049515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).