4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

C26H20FN3O6S — CID 98121511

IUPAC4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C26H20FN3O6S/c27-17-4-8-19(9-5-17)29-26-30(13-15-1-10-20-21(11-15)36-14-35-20)23(31)12-22(37-26)24(32)28-18-6-2-16(3-7-18)25(33)34/h1-11,22H,12-14H2,(H,28,32)(H,33,34)/b29-26-/t22-/m0/s1
InChIKeyMLAMKBKINDDSBJ-RPHWMWBOSA-N
MW521.53 g/mol
LogP4.41
Rot. Bonds6

About 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid

4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (PubChem CID 98121511) has the molecular formula C26H20FN3O6S and a molecular weight of 521.53 g/mol. Its IUPAC name is 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
PubChem CID98121511
Molecular FormulaC26H20FN3O6S
Molecular Weight521.53 g/mol
Exact Mass521.11
IUPAC Name4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)cc1
InChIInChI=1S/C26H20FN3O6S/c27-17-4-8-19(9-5-17)29-26-30(13-15-1-10-20-21(11-15)36-14-35-20)23(31)12-22(37-26)24(32)28-18-6-2-16(3-7-18)25(33)34/h1-11,22H,12-14H2,(H,28,32)(H,33,34)/b29-26-/t22-/m0/s1
InChIKeyMLAMKBKINDDSBJ-RPHWMWBOSA-N
XLogP4.41
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.53
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 92847599
3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-N-phenyl-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 3139575
3-(1,3-benzodioxol-5-ylmethyl)-2-(3-chlorophenyl)imino-N-(4-fluorophenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 3622444
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 92847618
(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-ethyl-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 1141393
ethyl 4-[[3-(1,3-benzodioxol-5-ylmethyl)-6-[(4-methoxyphenyl)carbamoyl]-4-oxo-1,3-thiazinan-2-ylidene]amino]benzoate
CID 4097952
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)-4-oxo-2-phenylimino-1,3-thiazinane-6-carboxamide
CID 1109756
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-ethoxyphenyl)imino-N-(4-methoxyphenyl)-4-oxo-1,3-thiazinane-6-carboxamide
CID 98142400
3-(1,3-benzodioxol-5-ylmethyl)-N-(3-methoxyphenyl)-2-(4-methoxyphenyl)imino-4-oxo-1,3-thiazinane-6-carboxamide
CID 4155390
(6S)-3-(1,3-benzodioxol-5-ylmethyl)-N-(4-methylphenyl)-4-oxo-2-[3-(trifluoromethyl)phenyl]imino-1,3-thiazinane-6-carboxamide
CID 94850547
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 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The IUPAC name of 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid (CID 98121511) is 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The canonical SMILES for 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@@H]2CC(=O)N(Cc3ccc4c(c3)OCO4)/C(=N/c3ccc(F)cc3)S2)cc1.
What is the InChIKey of 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
The InChIKey is MLAMKBKINDDSBJ-RPHWMWBOSA-N. The full InChI is InChI=1S/C26H20FN3O6S/c27-17-4-8-19(9-5-17)29-26-30(13-15-1-10-20-21(11-15)36-14-35-20)23(31)12-22(37-26)24(32)28-18-6-2-16(3-7-18)25(33)34/h1-11,22H,12-14H2,(H,28,32)(H,33,34)/b29-26-/t22-/m0/s1.
What are the key properties of 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid?
4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid has a molecular weight of 521.53 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6S)-3-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)imino-4-oxo-1,3-thiazinane-6-carbonyl]amino]benzoic acid is sourced from PubChem (CID 98121511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).