(2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide

C18H17ClN4O3S2 — CID 143721140

IUPAC(2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide
SMILESO=C(Nc1ncc(Cl)s1)/C(=N/N1CCCC1=O)c1ccc(S(=O)C2CC2)cc1
InChIInChI=1S/C18H17ClN4O3S2/c19-14-10-20-18(27-14)21-17(25)16(22-23-9-1-2-15(23)24)11-3-5-12(6-4-11)28(26)13-7-8-13/h3-6,10,13H,1-2,7-9H2,(H,20,21,25)/b22-16+
InChIKeyFSSQPSFFGDADRV-CJLVFECKSA-N
MW436.95 g/mol
LogP3.03
Rot. Bonds6

About (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide

(2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide (PubChem CID 143721140) has the molecular formula C18H17ClN4O3S2 and a molecular weight of 436.95 g/mol. Its IUPAC name is (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide.

Molecular Properties

Compound Name(2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide
PubChem CID143721140
Molecular FormulaC18H17ClN4O3S2
Molecular Weight436.95 g/mol
Exact Mass436.04
IUPAC Name(2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide
SMILESO=C(Nc1ncc(Cl)s1)/C(=N/N1CCCC1=O)c1ccc(S(=O)C2CC2)cc1
InChIInChI=1S/C18H17ClN4O3S2/c19-14-10-20-18(27-14)21-17(25)16(22-23-9-1-2-15(23)24)11-3-5-12(6-4-11)28(26)13-7-8-13/h3-6,10,13H,1-2,7-9H2,(H,20,21,25)/b22-16+
InChIKeyFSSQPSFFGDADRV-CJLVFECKSA-N
XLogP3.03
TPSA91.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.95
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide?
The IUPAC name of (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide (CID 143721140) is (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide.
What is the SMILES notation for (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide?
The canonical SMILES for (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide is O=C(Nc1ncc(Cl)s1)/C(=N/N1CCCC1=O)c1ccc(S(=O)C2CC2)cc1.
What is the InChIKey of (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide?
The InChIKey is FSSQPSFFGDADRV-CJLVFECKSA-N. The full InChI is InChI=1S/C18H17ClN4O3S2/c19-14-10-20-18(27-14)21-17(25)16(22-23-9-1-2-15(23)24)11-3-5-12(6-4-11)28(26)13-7-8-13/h3-6,10,13H,1-2,7-9H2,(H,20,21,25)/b22-16+.
What are the key properties of (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide?
(2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide has a molecular weight of 436.95 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(5-chloro-1,3-thiazol-2-yl)-2-(4-cyclopropylsulfinylphenyl)-2-(2-oxopyrrolidin-1-yl)iminoacetamide is sourced from PubChem (CID 143721140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).