N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide

C19H17N3O5S2 — CID 2114703

IUPACN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C19H17N3O5S2/c1-26-13-5-8-17(27-2)15(9-13)16-10-29-19(20-16)21-18(23)11-28-14-6-3-12(4-7-14)22(24)25/h3-10H,11H2,1-2H3,(H,20,21,23)
InChIKeyUIIUXXJFXUPLSK-UHFFFAOYSA-N
MW431.50 g/mol
LogP4.47
Rot. Bonds8

About N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide

N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide (PubChem CID 2114703) has the molecular formula C19H17N3O5S2 and a molecular weight of 431.50 g/mol. Its IUPAC name is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide.

Molecular Properties

Compound NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide
PubChem CID2114703
Molecular FormulaC19H17N3O5S2
Molecular Weight431.50 g/mol
Exact Mass431.06
IUPAC NameN-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide
SMILESCOc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1
InChIInChI=1S/C19H17N3O5S2/c1-26-13-5-8-17(27-2)15(9-13)16-10-29-19(20-16)21-18(23)11-28-14-6-3-12(4-7-14)22(24)25/h3-10H,11H2,1-2H3,(H,20,21,23)
InChIKeyUIIUXXJFXUPLSK-UHFFFAOYSA-N
XLogP4.47
TPSA103.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.50
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
The IUPAC name of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide (CID 2114703) is N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide.
What is the SMILES notation for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
The canonical SMILES for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide is COc1ccc(OC)c(-c2csc(NC(=O)CSc3ccc([N+](=O)[O-])cc3)n2)c1.
What is the InChIKey of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
The InChIKey is UIIUXXJFXUPLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O5S2/c1-26-13-5-8-17(27-2)15(9-13)16-10-29-19(20-16)21-18(23)11-28-14-6-3-12(4-7-14)22(24)25/h3-10H,11H2,1-2H3,(H,20,21,23).
What are the key properties of N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide?
N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide has a molecular weight of 431.50 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,5-dimethoxyphenyl)-1,3-thiazol-2-yl]-2-(4-nitrophenyl)sulfanylacetamide is sourced from PubChem (CID 2114703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).