(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

C25H19ClFN3O4S — CID 92847599

IUPAC(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C25H19ClFN3O4S/c26-16-2-6-18(7-3-16)28-24(32)22-12-23(31)30(13-15-1-10-20-21(11-15)34-14-33-20)25(35-22)29-19-8-4-17(27)5-9-19/h1-11,22H,12-14H2,(H,28,32)/b29-25-/t22-/m0/s1
InChIKeyOMFXBLOVGGUAEP-DCBAJMHUSA-N
MW511.96 g/mol
LogP5.37
Rot. Bonds5

About (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (PubChem CID 92847599) has the molecular formula C25H19ClFN3O4S and a molecular weight of 511.96 g/mol. Its IUPAC name is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.

Molecular Properties

Compound Name(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
PubChem CID92847599
Molecular FormulaC25H19ClFN3O4S
Molecular Weight511.96 g/mol
Exact Mass511.08
IUPAC Name(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
SMILESO=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1
InChIInChI=1S/C25H19ClFN3O4S/c26-16-2-6-18(7-3-16)28-24(32)22-12-23(31)30(13-15-1-10-20-21(11-15)34-14-33-20)25(35-22)29-19-8-4-17(27)5-9-19/h1-11,22H,12-14H2,(H,28,32)/b29-25-/t22-/m0/s1
InChIKeyOMFXBLOVGGUAEP-DCBAJMHUSA-N
XLogP5.37
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.96
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
CID 98121511
(6R)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847619
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3622444
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139575
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141393
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 1109756
3-(1,3-benzodioxol-5-ylmethyl)-N-(4-bromophenyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 3622448
(6S)-2-(4-chlorophenyl)imino-N-(4-fluorophenyl)-3-[2-(4-fluorophenyl)ethyl]-4-oxo-1,3-thiazinane-6-carboxamide
CID 42591076
2-(4-chlorophenyl)imino-3-[(4-chlorophenyl)methyl]-N-(3,5-dichlorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3574868
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98142400
methyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoate
CID 5078388

Frequently Asked Questions

What is the IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The IUPAC name of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide (CID 92847599) is (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide.
What is the SMILES notation for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The canonical SMILES for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is O=C(Nc1ccc(Cl)cc1)[C@@H]1CC(=O)N(Cc2ccc3c(c2)OCO3)/C(=N/c2ccc(F)cc2)S1.
What is the InChIKey of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
The InChIKey is OMFXBLOVGGUAEP-DCBAJMHUSA-N. The full InChI is InChI=1S/C25H19ClFN3O4S/c26-16-2-6-18(7-3-16)28-24(32)22-12-23(31)30(13-15-1-10-20-21(11-15)34-14-33-20)25(35-22)29-19-8-4-17(27)5-9-19/h1-11,22H,12-14H2,(H,28,32)/b29-25-/t22-/m0/s1.
What are the key properties of (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide?
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide has a molecular weight of 511.96 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide is sourced from PubChem (CID 92847599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).