N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide

C12H17ClN2O3S — CID 143820140

IUPACN-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCN1C(C(=O)NCC2=C(Cl)CCC=C2)CCS1(=O)=O
InChIInChI=1S/C12H17ClN2O3S/c1-15-11(6-7-19(15,17)18)12(16)14-8-9-4-2-3-5-10(9)13/h2,4,11H,3,5-8H2,1H3,(H,14,16)
InChIKeyPVKCCPUAMQOXGC-UHFFFAOYSA-N
MW304.80 g/mol
LogP0.98
Rot. Bonds3

About N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide

N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (PubChem CID 143820140) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
PubChem CID143820140
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC NameN-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide
SMILESCN1C(C(=O)NCC2=C(Cl)CCC=C2)CCS1(=O)=O
InChIInChI=1S/C12H17ClN2O3S/c1-15-11(6-7-19(15,17)18)12(16)14-8-9-4-2-3-5-10(9)13/h2,4,11H,3,5-8H2,1H3,(H,14,16)
InChIKeyPVKCCPUAMQOXGC-UHFFFAOYSA-N
XLogP0.98
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The IUPAC name of N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide (CID 143820140) is N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide.
What is the SMILES notation for N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The canonical SMILES for N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is CN1C(C(=O)NCC2=C(Cl)CCC=C2)CCS1(=O)=O.
What is the InChIKey of N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
The InChIKey is PVKCCPUAMQOXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-15-11(6-7-19(15,17)18)12(16)14-8-9-4-2-3-5-10(9)13/h2,4,11H,3,5-8H2,1H3,(H,14,16).
What are the key properties of N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide?
N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide has a molecular weight of 304.80 g/mol, XLogP of 0.98, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorocyclohexa-1,5-dien-1-yl)methyl]-2-methyl-1,1-dioxo-1,2-thiazolidine-3-carboxamide is sourced from PubChem (CID 143820140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).