(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid

C20H16F4N4O3S — CID 162583003

IUPAC(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid
SMILESNCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C(N)=N/C(=O)O)c(F)c1
InChIInChI=1S/C20H16F4N4O3S/c21-14-7-12(5-6-13(14)17(26)28-19(29)30)31-9-16-15(8-25)27-18(32-16)10-1-3-11(4-2-10)20(22,23)24/h1-7H,8-9,25H2,(H2,26,28)(H,29,30)
InChIKeyVZBWKSCCECEISD-UHFFFAOYSA-N
MW468.43 g/mol
LogP4.39
Rot. Bonds6

About (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid

(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid (PubChem CID 162583003) has the molecular formula C20H16F4N4O3S and a molecular weight of 468.43 g/mol. Its IUPAC name is (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid
PubChem CID162583003
Molecular FormulaC20H16F4N4O3S
Molecular Weight468.43 g/mol
Exact Mass468.09
IUPAC Name(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid
SMILESNCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C(N)=N/C(=O)O)c(F)c1
InChIInChI=1S/C20H16F4N4O3S/c21-14-7-12(5-6-13(14)17(26)28-19(29)30)31-9-16-15(8-25)27-18(32-16)10-1-3-11(4-2-10)20(22,23)24/h1-7H,8-9,25H2,(H2,26,28)(H,29,30)
InChIKeyVZBWKSCCECEISD-UHFFFAOYSA-N
XLogP4.39
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(Z)-[amino-[2-methoxy-4-[[2-[4-(trifluoromethyl)phenyl]-4-[[3-(trifluoromethyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-5-yl]methoxy]phenyl]methylidene]carbamic acid
CID 162553888
2-[4-[[4-butyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-methylphenyl]-N'-hydroxyethanimidamide
CID 89229322
(2R)-3-[4-[[4-ethyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]-2-methoxypropanoic acid
CID 58626656
2,2-dideuterio-3-[4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 155517891
(E)-4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]but-3-en-2-one
CID 20720987
4-[[3,5-bis(trifluoromethyl)phenyl]methoxy]-2-fluorobenzoic acid
CID 22314504
2-[5-[[4-[(2-chloro-6-fluorophenoxy)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]indol-1-yl]propanoic acid
CID 11204218
[(E)-1-[2-methyl-4-[[4-[(2-morpholin-4-ylethylamino)methyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]ethylideneamino] acetate
CID 88870274
hydroxylamine;N'-hydroxy-2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzenecarboximidamide;methane;2-methoxy-4-[[4-(3-phenylmethoxypropyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]benzonitrile;hydrochloride
CID 160696002
2-[2-methyl-4-[[4-phenyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 10174441
4-[2-methyl-4-[[4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]butan-2-one
CID 20720988
3-[2-methyl-4-[[4-propan-2-yl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]phenyl]propanoic acid
CID 10127726

Frequently Asked Questions

What is the IUPAC name of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
The IUPAC name of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid (CID 162583003) is (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid.
What is the SMILES notation for (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
The canonical SMILES for (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid is NCc1nc(-c2ccc(C(F)(F)F)cc2)sc1COc1ccc(/C(N)=N/C(=O)O)c(F)c1.
What is the InChIKey of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
The InChIKey is VZBWKSCCECEISD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F4N4O3S/c21-14-7-12(5-6-13(14)17(26)28-19(29)30)31-9-16-15(8-25)27-18(32-16)10-1-3-11(4-2-10)20(22,23)24/h1-7H,8-9,25H2,(H2,26,28)(H,29,30).
What are the key properties of (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid?
(Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid has a molecular weight of 468.43 g/mol, XLogP of 4.39, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[amino-[4-[[4-(aminomethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-thiazol-5-yl]methoxy]-2-fluorophenyl]methylidene]carbamic acid is sourced from PubChem (CID 162583003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).