[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid

C21H17N3O4S — CID 138693509

IUPAC[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
SMILESCc1ncsc1-c1ccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)O)cc1
InChIInChI=1S/C21H17N3O4S/c1-12-18(29-11-22-12)14-8-6-13(7-9-14)17(23-21(27)28)10-24-19(25)15-4-2-3-5-16(15)20(24)26/h2-9,11,17,23H,10H2,1H3,(H,27,28)
InChIKeyFDOBTYQTYUVZTC-UHFFFAOYSA-N
MW407.45 g/mol
LogP3.72
Rot. Bonds5

About [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid

[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid (PubChem CID 138693509) has the molecular formula C21H17N3O4S and a molecular weight of 407.45 g/mol. Its IUPAC name is [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid.

Molecular Properties

Compound Name[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
PubChem CID138693509
Molecular FormulaC21H17N3O4S
Molecular Weight407.45 g/mol
Exact Mass407.09
IUPAC Name[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid
SMILESCc1ncsc1-c1ccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)O)cc1
InChIInChI=1S/C21H17N3O4S/c1-12-18(29-11-22-12)14-8-6-13(7-9-14)17(23-21(27)28)10-24-19(25)15-4-2-3-5-16(15)20(24)26/h2-9,11,17,23H,10H2,1H3,(H,27,28)
InChIKeyFDOBTYQTYUVZTC-UHFFFAOYSA-N
XLogP3.72
TPSA99.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid?
The IUPAC name of [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid (CID 138693509) is [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid.
What is the SMILES notation for [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid?
The canonical SMILES for [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid is Cc1ncsc1-c1ccc(C(CN2C(=O)c3ccccc3C2=O)NC(=O)O)cc1.
What is the InChIKey of [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid?
The InChIKey is FDOBTYQTYUVZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4S/c1-12-18(29-11-22-12)14-8-6-13(7-9-14)17(23-21(27)28)10-24-19(25)15-4-2-3-5-16(15)20(24)26/h2-9,11,17,23H,10H2,1H3,(H,27,28).
What are the key properties of [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid?
[2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid has a molecular weight of 407.45 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-dioxoisoindol-2-yl)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamic acid is sourced from PubChem (CID 138693509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).