prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate

C24H19ClFN3O2S — CID 89190801

IUPACprop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate
SMILESC=C(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1
InChIInChI=1S/C24H19ClFN3O2S/c1-13(2)31-24(30)29-23-28-22-19(32-23)12-16(10-14-6-8-18(27)9-7-14)21(26)20(22)15-4-3-5-17(25)11-15/h3-9,11-12H,1,10,27H2,2H3,(H,28,29,30)
InChIKeyVJDKMPBSBSUBSY-UHFFFAOYSA-N
MW467.95 g/mol
LogP7.01
Rot. Bonds5

About prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate

prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 89190801) has the molecular formula C24H19ClFN3O2S and a molecular weight of 467.95 g/mol. Its IUPAC name is prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

Compound Nameprop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate
PubChem CID89190801
Molecular FormulaC24H19ClFN3O2S
Molecular Weight467.95 g/mol
Exact Mass467.09
IUPAC Nameprop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate
SMILESC=C(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1
InChIInChI=1S/C24H19ClFN3O2S/c1-13(2)31-24(30)29-23-28-22-19(32-23)12-16(10-14-6-8-18(27)9-7-14)21(26)20(22)15-4-3-5-17(25)11-15/h3-9,11-12H,1,10,27H2,2H3,(H,28,29,30)
InChIKeyVJDKMPBSBSUBSY-UHFFFAOYSA-N
XLogP7.01
TPSA77.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.95
LogP ≤ 57.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
The IUPAC name of prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate (CID 89190801) is prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate.
What is the SMILES notation for prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
The canonical SMILES for prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate is C=C(C)OC(=O)Nc1nc2c(-c3cccc(Cl)c3)c(F)c(Cc3ccc(N)cc3)cc2s1.
What is the InChIKey of prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
The InChIKey is VJDKMPBSBSUBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN3O2S/c1-13(2)31-24(30)29-23-28-22-19(32-23)12-16(10-14-6-8-18(27)9-7-14)21(26)20(22)15-4-3-5-17(25)11-15/h3-9,11-12H,1,10,27H2,2H3,(H,28,29,30).
What are the key properties of prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate?
prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 467.95 g/mol, XLogP of 7.01, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-en-2-yl N-[6-[(4-aminophenyl)methyl]-4-(3-chlorophenyl)-5-fluoro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 89190801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).