N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide

C16H18ClN3O2S3 — CID 71879707

IUPACN-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CSCN1C(=O)c1csc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C16H18ClN3O2S3/c1-16(2,3)19-13(21)10-7-23-8-20(10)15(22)9-6-24-14(18-9)11-4-5-12(17)25-11/h4-6,10H,7-8H2,1-3H3,(H,19,21)
InChIKeyDLNOMRXFNRRZOB-UHFFFAOYSA-N
MW415.99 g/mol
LogP3.95
Rot. Bonds3

About N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide

N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 71879707) has the molecular formula C16H18ClN3O2S3 and a molecular weight of 415.99 g/mol. Its IUPAC name is N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide
PubChem CID71879707
Molecular FormulaC16H18ClN3O2S3
Molecular Weight415.99 g/mol
Exact Mass415.02
IUPAC NameN-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)C1CSCN1C(=O)c1csc(-c2ccc(Cl)s2)n1
InChIInChI=1S/C16H18ClN3O2S3/c1-16(2,3)19-13(21)10-7-23-8-20(10)15(22)9-6-24-14(18-9)11-4-5-12(17)25-11/h4-6,10H,7-8H2,1-3H3,(H,19,21)
InChIKeyDLNOMRXFNRRZOB-UHFFFAOYSA-N
XLogP3.95
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.99
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide (CID 71879707) is N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide is CC(C)(C)NC(=O)C1CSCN1C(=O)c1csc(-c2ccc(Cl)s2)n1.
What is the InChIKey of N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is DLNOMRXFNRRZOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S3/c1-16(2,3)19-13(21)10-7-23-8-20(10)15(22)9-6-24-14(18-9)11-4-5-12(17)25-11/h4-6,10H,7-8H2,1-3H3,(H,19,21).
What are the key properties of N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide?
N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 415.99 g/mol, XLogP of 3.95, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-(5-chlorothiophen-2-yl)-1,3-thiazole-4-carbonyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 71879707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).