N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide

C18H11ClN4O3S — CID 11361531

IUPACN-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cnsn1
InChIInChI=1S/C18H11ClN4O3S/c19-11-5-6-14(21-16(24)15-8-20-27-22-15)10(7-11)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h1-8H,9H2,(H,21,24)
InChIKeyIETGCFRJUMBEJY-UHFFFAOYSA-N
MW398.83 g/mol
LogP3.24
Rot. Bonds4

About N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide

N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide (PubChem CID 11361531) has the molecular formula C18H11ClN4O3S and a molecular weight of 398.83 g/mol. Its IUPAC name is N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide
PubChem CID11361531
Molecular FormulaC18H11ClN4O3S
Molecular Weight398.83 g/mol
Exact Mass398.02
IUPAC NameN-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cnsn1
InChIInChI=1S/C18H11ClN4O3S/c19-11-5-6-14(21-16(24)15-8-20-27-22-15)10(7-11)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h1-8H,9H2,(H,21,24)
InChIKeyIETGCFRJUMBEJY-UHFFFAOYSA-N
XLogP3.24
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.83
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide?
The IUPAC name of N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide (CID 11361531) is N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide.
What is the SMILES notation for N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide?
The canonical SMILES for N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide is O=C(Nc1ccc(Cl)cc1CN1C(=O)c2ccccc2C1=O)c1cnsn1.
What is the InChIKey of N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide?
The InChIKey is IETGCFRJUMBEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11ClN4O3S/c19-11-5-6-14(21-16(24)15-8-20-27-22-15)10(7-11)9-23-17(25)12-3-1-2-4-13(12)18(23)26/h1-8H,9H2,(H,21,24).
What are the key properties of N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide?
N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide has a molecular weight of 398.83 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(1,3-dioxoisoindol-2-yl)methyl]phenyl]-1,2,5-thiadiazole-3-carboxamide is sourced from PubChem (CID 11361531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).