N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide

C21H22ClN3O3S2 — CID 20875009

IUPACN-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
SMILESO=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3S2/c22-16-5-1-14(2-6-16)9-10-23-20(26)11-15-3-7-17(8-4-15)24-21-25-18-12-30(27,28)13-19(18)29-21/h1-8,18-19H,9-13H2,(H,23,26)(H,24,25)
InChIKeyBXLMPPOEFORHJT-UHFFFAOYSA-N
MW464.01 g/mol
LogP2.92
Rot. Bonds6

About N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide

N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide (PubChem CID 20875009) has the molecular formula C21H22ClN3O3S2 and a molecular weight of 464.01 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
PubChem CID20875009
Molecular FormulaC21H22ClN3O3S2
Molecular Weight464.01 g/mol
Exact Mass463.08
IUPAC NameN-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide
SMILESO=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C21H22ClN3O3S2/c22-16-5-1-14(2-6-16)9-10-23-20(26)11-15-3-7-17(8-4-15)24-21-25-18-12-30(27,28)13-19(18)29-21/h1-8,18-19H,9-13H2,(H,23,26)(H,24,25)
InChIKeyBXLMPPOEFORHJT-UHFFFAOYSA-N
XLogP2.92
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.01
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
The IUPAC name of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide (CID 20875009) is N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
The canonical SMILES for N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide is O=C(Cc1ccc(NC2=NC3CS(=O)(=O)CC3S2)cc1)NCCc1ccc(Cl)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
The InChIKey is BXLMPPOEFORHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S2/c22-16-5-1-14(2-6-16)9-10-23-20(26)11-15-3-7-17(8-4-15)24-21-25-18-12-30(27,28)13-19(18)29-21/h1-8,18-19H,9-13H2,(H,23,26)(H,24,25).
What are the key properties of N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide?
N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide has a molecular weight of 464.01 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)ethyl]-2-[4-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]phenyl]acetamide is sourced from PubChem (CID 20875009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).