4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide

C20H20ClN3O3S2 — CID 53337891

IUPAC4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C20H20ClN3O3S2/c21-15-7-6-14(19(25)22-9-8-13-4-2-1-3-5-13)10-16(15)23-20-24-17-11-29(26,27)12-18(17)28-20/h1-7,10,17-18H,8-9,11-12H2,(H,22,25)(H,23,24)
InChIKeyYRJIDCOGLMPSQF-UHFFFAOYSA-N
MW449.99 g/mol
LogP2.99
Rot. Bonds5

About 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide

4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide (PubChem CID 53337891) has the molecular formula C20H20ClN3O3S2 and a molecular weight of 449.99 g/mol. Its IUPAC name is 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide.

Molecular Properties

Compound Name4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
PubChem CID53337891
Molecular FormulaC20H20ClN3O3S2
Molecular Weight449.99 g/mol
Exact Mass449.06
IUPAC Name4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide
SMILESO=C(NCCc1ccccc1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1
InChIInChI=1S/C20H20ClN3O3S2/c21-15-7-6-14(19(25)22-9-8-13-4-2-1-3-5-13)10-16(15)23-20-24-17-11-29(26,27)12-18(17)28-20/h1-7,10,17-18H,8-9,11-12H2,(H,22,25)(H,23,24)
InChIKeyYRJIDCOGLMPSQF-UHFFFAOYSA-N
XLogP2.99
TPSA87.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.99
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
The IUPAC name of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide (CID 53337891) is 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide.
What is the SMILES notation for 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
The canonical SMILES for 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide is O=C(NCCc1ccccc1)c1ccc(Cl)c(NC2=NC3CS(=O)(=O)CC3S2)c1.
What is the InChIKey of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
The InChIKey is YRJIDCOGLMPSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN3O3S2/c21-15-7-6-14(19(25)22-9-8-13-4-2-1-3-5-13)10-16(15)23-20-24-17-11-29(26,27)12-18(17)28-20/h1-7,10,17-18H,8-9,11-12H2,(H,22,25)(H,23,24).
What are the key properties of 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide?
4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide has a molecular weight of 449.99 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]thiazol-2-yl)amino]-N-(2-phenylethyl)benzamide is sourced from PubChem (CID 53337891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).