N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide

C22H22N4O7S3 — CID 24812329

IUPACN-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N(C(=S)N2CCOCC2)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIInChI=1S/C22H22N4O7S3/c1-31-19-7-6-17(13-20(19)32-2)36(29,30)25(22(34)24-8-10-33-11-9-24)21-23-18(14-35-21)15-4-3-5-16(12-15)26(27)28/h3-7,12-14H,8-11H2,1-2H3
InChIKeyDYLPIHFKQFYUKK-UHFFFAOYSA-N
MW550.64 g/mol
LogP3.55
Rot. Bonds7

About N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide

N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide (PubChem CID 24812329) has the molecular formula C22H22N4O7S3 and a molecular weight of 550.64 g/mol. Its IUPAC name is N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide.

Molecular Properties

Compound NameN-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide
PubChem CID24812329
Molecular FormulaC22H22N4O7S3
Molecular Weight550.64 g/mol
Exact Mass550.07
IUPAC NameN-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide
SMILESCOc1ccc(S(=O)(=O)N(C(=S)N2CCOCC2)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC
InChIInChI=1S/C22H22N4O7S3/c1-31-19-7-6-17(13-20(19)32-2)36(29,30)25(22(34)24-8-10-33-11-9-24)21-23-18(14-35-21)15-4-3-5-16(12-15)26(27)28/h3-7,12-14H,8-11H2,1-2H3
InChIKeyDYLPIHFKQFYUKK-UHFFFAOYSA-N
XLogP3.55
TPSA124.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.64
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide?
The IUPAC name of N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide (CID 24812329) is N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide.
What is the SMILES notation for N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide?
The canonical SMILES for N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide is COc1ccc(S(=O)(=O)N(C(=S)N2CCOCC2)c2nc(-c3cccc([N+](=O)[O-])c3)cs2)cc1OC.
What is the InChIKey of N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide?
The InChIKey is DYLPIHFKQFYUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O7S3/c1-31-19-7-6-17(13-20(19)32-2)36(29,30)25(22(34)24-8-10-33-11-9-24)21-23-18(14-35-21)15-4-3-5-16(12-15)26(27)28/h3-7,12-14H,8-11H2,1-2H3.
What are the key properties of N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide?
N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide has a molecular weight of 550.64 g/mol, XLogP of 3.55, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethoxyphenyl)sulfonyl-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]morpholine-4-carbothioamide is sourced from PubChem (CID 24812329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).