(6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide

C26H27N3O4S2 — CID 27886197

IUPAC(6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C26H27N3O4S2/c1-3-14-33-21-12-8-18(9-13-21)27-25(31)23-16-24(30)29(17-22-5-4-15-34-22)26(35-23)28-19-6-10-20(32-2)11-7-19/h4-13,15,23H,3,14,16-17H2,1-2H3,(H,27,31)/b28-26-/t23-/m0/s1
InChIKeyCUNFJWUEJQHHNU-PQHDRGKASA-N
MW509.65 g/mol
LogP5.71
Rot. Bonds9

About (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide

(6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide (PubChem CID 27886197) has the molecular formula C26H27N3O4S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide
PubChem CID27886197
Molecular FormulaC26H27N3O4S2
Molecular Weight509.65 g/mol
Exact Mass509.14
IUPAC Name(6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide
SMILESCCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(OC)cc3)S2)cc1
InChIInChI=1S/C26H27N3O4S2/c1-3-14-33-21-12-8-18(9-13-21)27-25(31)23-16-24(30)29(17-22-5-4-15-34-22)26(35-23)28-19-6-10-20(32-2)11-7-19/h4-13,15,23H,3,14,16-17H2,1-2H3,(H,27,31)/b28-26-/t23-/m0/s1
InChIKeyCUNFJWUEJQHHNU-PQHDRGKASA-N
XLogP5.71
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide (CID 27886197) is (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide is CCCOc1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3cccs3)/C(=N/c3ccc(OC)cc3)S2)cc1.
What is the InChIKey of (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide?
The InChIKey is CUNFJWUEJQHHNU-PQHDRGKASA-N. The full InChI is InChI=1S/C26H27N3O4S2/c1-3-14-33-21-12-8-18(9-13-21)27-25(31)23-16-24(30)29(17-22-5-4-15-34-22)26(35-23)28-19-6-10-20(32-2)11-7-19/h4-13,15,23H,3,14,16-17H2,1-2H3,(H,27,31)/b28-26-/t23-/m0/s1.
What are the key properties of (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide?
(6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide has a molecular weight of 509.65 g/mol, XLogP of 5.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-(4-methoxyphenyl)imino-4-oxo-N-(4-propoxyphenyl)-3-(thiophen-2-ylmethyl)-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 27886197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).