5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole

C22H23N3O5S2 — CID 69036537

IUPAC5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole
SMILESCCOC(=O)CNCCN(c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)S(=O)O
InChIInChI=1S/C22H23N3O5S2/c1-2-30-18(26)15-23-13-14-25(32(28)29)22-24-19(16-9-5-3-6-10-16)21(31-22)20(27)17-11-7-4-8-12-17/h3-12,23H,2,13-15H2,1H3,(H,28,29)
InChIKeyYVTSWQHCTSHKQH-UHFFFAOYSA-N
MW473.58 g/mol
LogP3.14
Rot. Bonds11

About 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole

5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole (PubChem CID 69036537) has the molecular formula C22H23N3O5S2 and a molecular weight of 473.58 g/mol. Its IUPAC name is 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole.

Molecular Properties

Compound Name5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole
PubChem CID69036537
Molecular FormulaC22H23N3O5S2
Molecular Weight473.58 g/mol
Exact Mass473.11
IUPAC Name5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole
SMILESCCOC(=O)CNCCN(c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)S(=O)O
InChIInChI=1S/C22H23N3O5S2/c1-2-30-18(26)15-23-13-14-25(32(28)29)22-24-19(16-9-5-3-6-10-16)21(31-22)20(27)17-11-7-4-8-12-17/h3-12,23H,2,13-15H2,1H3,(H,28,29)
InChIKeyYVTSWQHCTSHKQH-UHFFFAOYSA-N
XLogP3.14
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.58
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-1,3-benzothiazole
CID 69032014
phenyl-[4-phenyl-2-(N-phenylanilino)-1,3-thiazol-5-yl]methanone
CID 102420366
[2-[2-[(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-[(4-methylphenyl)methyl]amino]ethyl-[(4-methylphenyl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
CID 25146831
[2-[bis[(4-methoxyphenyl)methyl]amino]-4-phenyl-1,3-thiazol-5-yl]-phenylmethanone
CID 135139835
ethyl 2-ethoxy-4-phenyl-1,3-thiazole-5-carboxylate
CID 13041827
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)benzamide
CID 981611
ethyl 2-[2-[(5-phenyl-1,3,4-thiadiazol-2-yl)sulfonylamino]ethylamino]acetate
CID 21092810
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-(diethylamino)benzamide
CID 4682991
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-3,4-dimethylbenzamide
CID 5048055
methyl 3-(2-amino-5-benzoyl-1,3-thiazol-4-yl)benzoate
CID 87074568
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843
ethyl 2-(4,5-diphenyltriazol-2-yl)acetate
CID 59363121

Frequently Asked Questions

What is the IUPAC name of 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole?
The IUPAC name of 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole (CID 69036537) is 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole.
What is the SMILES notation for 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole?
The canonical SMILES for 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole is CCOC(=O)CNCCN(c1nc(-c2ccccc2)c(C(=O)c2ccccc2)s1)S(=O)O.
What is the InChIKey of 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole?
The InChIKey is YVTSWQHCTSHKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5S2/c1-2-30-18(26)15-23-13-14-25(32(28)29)22-24-19(16-9-5-3-6-10-16)21(31-22)20(27)17-11-7-4-8-12-17/h3-12,23H,2,13-15H2,1H3,(H,28,29).
What are the key properties of 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole?
5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole has a molecular weight of 473.58 g/mol, XLogP of 3.14, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzoyl-2-[2-[(2-ethoxy-2-oxoethyl)amino]ethyl-sulfinoamino]-4-phenyl-1,3-thiazole is sourced from PubChem (CID 69036537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).