(Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid

C27H31N2O3PS — CID 89291726

IUPAC(Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid
SMILES[H]/N=C(\C=C/P)[C@@H](CC(=O)O)c1ccc(OCc2sc(-c3ccc(CC(C)C)cc3)nc2C)cc1
InChIInChI=1S/C27H31N2O3PS/c1-17(2)14-19-4-6-21(7-5-19)27-29-18(3)25(34-27)16-32-22-10-8-20(9-11-22)23(15-26(30)31)24(28)12-13-33/h4-13,17,23,28H,14-16,33H2,1-3H3,(H,30,31)/b13-12-,28-24+/t23-/m0/s1
InChIKeyWKBUIKDZYXGBEB-BVXNDENASA-N
MW494.60 g/mol
LogP6.86
Rot. Bonds11

About (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid

(Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid (PubChem CID 89291726) has the molecular formula C27H31N2O3PS and a molecular weight of 494.60 g/mol. Its IUPAC name is (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid.

Molecular Properties

Compound Name(Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid
PubChem CID89291726
Molecular FormulaC27H31N2O3PS
Molecular Weight494.60 g/mol
Exact Mass494.18
IUPAC Name(Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid
SMILES[H]/N=C(\C=C/P)[C@@H](CC(=O)O)c1ccc(OCc2sc(-c3ccc(CC(C)C)cc3)nc2C)cc1
InChIInChI=1S/C27H31N2O3PS/c1-17(2)14-19-4-6-21(7-5-19)27-29-18(3)25(34-27)16-32-22-10-8-20(9-11-22)23(15-26(30)31)24(28)12-13-33/h4-13,17,23,28H,14-16,33H2,1-3H3,(H,30,31)/b13-12-,28-24+/t23-/m0/s1
InChIKeyWKBUIKDZYXGBEB-BVXNDENASA-N
XLogP6.86
TPSA83.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.60
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid with MolForge

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Related Compounds

3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-6-hydroxy-4-iminohexanoic acid
CID 143640604
(3S)-4-amino-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-oxohex-4-enoic acid
CID 162584446
4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole-5-carboxylic acid
CID 79018828
3-[4-[[2-(4-butylphenyl)-4-methyl-1,3-thiazol-5-yl]methoxy]phenyl]-3-(4,5-dihydro-1,2-oxazol-3-yl)propanoic acid
CID 67330585
3-(1-methylimidazol-2-yl)-3-[4-[[4-methyl-2-(3-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 69189212
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-pyrrol-1-ylpropanoic acid
CID 10238968
ethyl 3-ethoxy-3-(4-hydroxyphenyl)propanoate;ethyl 3-ethoxy-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoate
CID 157267984
2-[2-fluoro-4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 155547595
4,5-dimethyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazole
CID 116887615
N,N-dihydroxy-2-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethanamine
CID 162577797
2-[3-fluoro-4-[(4-methyl-2-phenyl-1,3-thiazol-5-yl)methoxy]phenyl]propanoic acid
CID 142867472

Frequently Asked Questions

What is the IUPAC name of (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid?
The IUPAC name of (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid (CID 89291726) is (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid.
What is the SMILES notation for (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid?
The canonical SMILES for (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid is [H]/N=C(\C=C/P)[C@@H](CC(=O)O)c1ccc(OCc2sc(-c3ccc(CC(C)C)cc3)nc2C)cc1.
What is the InChIKey of (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid?
The InChIKey is WKBUIKDZYXGBEB-BVXNDENASA-N. The full InChI is InChI=1S/C27H31N2O3PS/c1-17(2)14-19-4-6-21(7-5-19)27-29-18(3)25(34-27)16-32-22-10-8-20(9-11-22)23(15-26(30)31)24(28)12-13-33/h4-13,17,23,28H,14-16,33H2,1-3H3,(H,30,31)/b13-12-,28-24+/t23-/m0/s1.
What are the key properties of (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid?
(Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid has a molecular weight of 494.60 g/mol, XLogP of 6.86, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3S)-4-imino-3-[4-[[4-methyl-2-[4-(2-methylpropyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-6-phosphanylhex-5-enoic acid is sourced from PubChem (CID 89291726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).